1-benzyl-3-(4-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazole-4-carboxamide

C24H26N4O3 — CID 55933489

IUPAC1-benzyl-3-(4-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NC2CCCCNC2=O)cc1
InChIInChI=1S/C24H26N4O3/c1-31-19-12-10-18(11-13-19)22-20(16-28(27-22)15-17-7-3-2-4-8-17)23(29)26-21-9-5-6-14-25-24(21)30/h2-4,7-8,10-13,16,21H,5-6,9,14-15H2,1H3,(H,25,30)(H,26,29)
InChIKeyNKXVSIKQPRYVCV-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.01
Rot. Bonds6

About 1-benzyl-3-(4-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazole-4-carboxamide

1-benzyl-3-(4-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazole-4-carboxamide (PubChem CID 55933489) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 1-benzyl-3-(4-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-(4-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazole-4-carboxamide
PubChem CID55933489
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name1-benzyl-3-(4-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NC2CCCCNC2=O)cc1
InChIInChI=1S/C24H26N4O3/c1-31-19-12-10-18(11-13-19)22-20(16-28(27-22)15-17-7-3-2-4-8-17)23(29)26-21-9-5-6-14-25-24(21)30/h2-4,7-8,10-13,16,21H,5-6,9,14-15H2,1H3,(H,25,30)(H,26,29)
InChIKeyNKXVSIKQPRYVCV-UHFFFAOYSA-N
XLogP3.01
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-3-(4-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazole-4-carboxamide (CID 55933489) is 1-benzyl-3-(4-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-3-(4-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-3-(4-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazole-4-carboxamide is COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NC2CCCCNC2=O)cc1.
What is the InChIKey of 1-benzyl-3-(4-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazole-4-carboxamide?
The InChIKey is NKXVSIKQPRYVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-31-19-12-10-18(11-13-19)22-20(16-28(27-22)15-17-7-3-2-4-8-17)23(29)26-21-9-5-6-14-25-24(21)30/h2-4,7-8,10-13,16,21H,5-6,9,14-15H2,1H3,(H,25,30)(H,26,29).
What are the key properties of 1-benzyl-3-(4-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazole-4-carboxamide?
1-benzyl-3-(4-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazole-4-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-methoxyphenyl)-N-(2-oxoazepan-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 55933489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).