5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1-phenylpyrazole-3-carboxamide;5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-2-phenylpyrazole-3-carboxamide

C40H38N6O4 — CID 142317142

IUPAC5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1-phenylpyrazole-3-carboxamide;5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-2-phenylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(C=O)Cc2ccccc2)n(-c2ccccc2)n1.Cc1cc(C(=O)NC(C=O)Cc2ccccc2)nn1-c1ccccc1
InChIInChI=1S/2C20H19N3O2/c1-15-12-19(22-23(15)18-10-6-3-7-11-18)20(25)21-17(14-24)13-16-8-4-2-5-9-16;1-15-12-19(23(22-15)18-10-6-3-7-11-18)20(25)21-17(14-24)13-16-8-4-2-5-9-16/h2*2-12,14,17H,13H2,1H3,(H,21,25)
InChIKeyJBRLMCYTGZXBQS-UHFFFAOYSA-N
MW666.78 g/mol
LogP5.44
Rot. Bonds12

About 5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1-phenylpyrazole-3-carboxamide;5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-2-phenylpyrazole-3-carboxamide

5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1-phenylpyrazole-3-carboxamide;5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-2-phenylpyrazole-3-carboxamide (PubChem CID 142317142) has the molecular formula C40H38N6O4 and a molecular weight of 666.78 g/mol. Its IUPAC name is 5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1-phenylpyrazole-3-carboxamide;5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-2-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1-phenylpyrazole-3-carboxamide;5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-2-phenylpyrazole-3-carboxamide
PubChem CID142317142
Molecular FormulaC40H38N6O4
Molecular Weight666.78 g/mol
Exact Mass666.30
IUPAC Name5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1-phenylpyrazole-3-carboxamide;5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-2-phenylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC(C=O)Cc2ccccc2)n(-c2ccccc2)n1.Cc1cc(C(=O)NC(C=O)Cc2ccccc2)nn1-c1ccccc1
InChIInChI=1S/2C20H19N3O2/c1-15-12-19(22-23(15)18-10-6-3-7-11-18)20(25)21-17(14-24)13-16-8-4-2-5-9-16;1-15-12-19(23(22-15)18-10-6-3-7-11-18)20(25)21-17(14-24)13-16-8-4-2-5-9-16/h2*2-12,14,17H,13H2,1H3,(H,21,25)
InChIKeyJBRLMCYTGZXBQS-UHFFFAOYSA-N
XLogP5.44
TPSA127.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1-phenylpyrazole-3-carboxamide;5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-2-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1-phenylpyrazole-3-carboxamide;5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-2-phenylpyrazole-3-carboxamide (CID 142317142) is 5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1-phenylpyrazole-3-carboxamide;5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-2-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1-phenylpyrazole-3-carboxamide;5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-2-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1-phenylpyrazole-3-carboxamide;5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-2-phenylpyrazole-3-carboxamide is Cc1cc(C(=O)NC(C=O)Cc2ccccc2)n(-c2ccccc2)n1.Cc1cc(C(=O)NC(C=O)Cc2ccccc2)nn1-c1ccccc1.
What is the InChIKey of 5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1-phenylpyrazole-3-carboxamide;5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-2-phenylpyrazole-3-carboxamide?
The InChIKey is JBRLMCYTGZXBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H19N3O2/c1-15-12-19(22-23(15)18-10-6-3-7-11-18)20(25)21-17(14-24)13-16-8-4-2-5-9-16;1-15-12-19(23(22-15)18-10-6-3-7-11-18)20(25)21-17(14-24)13-16-8-4-2-5-9-16/h2*2-12,14,17H,13H2,1H3,(H,21,25).
What are the key properties of 5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1-phenylpyrazole-3-carboxamide;5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-2-phenylpyrazole-3-carboxamide?
5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1-phenylpyrazole-3-carboxamide;5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-2-phenylpyrazole-3-carboxamide has a molecular weight of 666.78 g/mol, XLogP of 5.44, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-1-phenylpyrazole-3-carboxamide;5-methyl-N-(1-oxo-3-phenylpropan-2-yl)-2-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 142317142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).