Piperylone , CAS No.2531-04-6

CAS: 2531-04-6 Cat. No.: P1345427 분자식: C₁₇H₂₃N₃O 분자량: 285.4 EC 번호: 219-788-4

Storage

Room temperature

Shipped In

Normal

Specifications

보관 조건

Room temperature

배송

Normal

이름과 식별자

• 정식 스마일: CCC1=C(NN(C1=O)C2CCN(CC2)C)C3=CC=CC=C3
• IUPAC Name: 4-ethyl-2-(1-methylpiperidin-4-yl)-5-phenyl-1H-pyrazol-3-one
• InChIKey: LBFGQUCAQWAFNN-UHFFFAOYSA-N
• INCHI: 1S/C17H23N3O/c1-3-15-16(13-7-5-4-6-8-13)18-20(17(15)21)14-9-11-19(2)12-10-14/h4-8,14,18H,3,9-12H2,1-2H3
• 분자량: 285.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyrazolones Piperidines Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Trialkylamines Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Monocyclic benzene moiety - Piperidine - Pyrazolinone - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Tertiary aliphatic amine - Tertiary amine - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 분자량: 285.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 285.184 Da
• Monoisotopic Mass: 285.184 Da
• Topological Polar Surface Area: 35.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 418.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

자주 묻는 질문

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 2531-04-6, the molecular formula is C17H23N3O, and the molecular weight is 285.4 g/mol. InChIKey LBFGQUCAQWAFNN-UHFFFAOYSA-N.

What documentation is provided?

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