1-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-methylpyrazole-4-carboxamide

C34H38N4O5 — CID 129248444

IUPAC1-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-methylpyrazole-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(-c3ccc(CNC(=O)c4ccccc4OC)cc3)nn(C3CCCC3)c2C)c(OC)c1
InChIInChI=1S/C34H38N4O5/c1-22-31(34(40)36-21-25-17-18-27(41-2)19-30(25)43-4)32(37-38(22)26-9-5-6-10-26)24-15-13-23(14-16-24)20-35-33(39)28-11-7-8-12-29(28)42-3/h7-8,11-19,26H,5-6,9-10,20-21H2,1-4H3,(H,35,39)(H,36,40)
InChIKeyCPOCHKZQPKPPPN-UHFFFAOYSA-N
MW582.70 g/mol
LogP5.86
Rot. Bonds11

About 1-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-methylpyrazole-4-carboxamide

1-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-methylpyrazole-4-carboxamide (PubChem CID 129248444) has the molecular formula C34H38N4O5 and a molecular weight of 582.70 g/mol. Its IUPAC name is 1-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-methylpyrazole-4-carboxamide
PubChem CID129248444
Molecular FormulaC34H38N4O5
Molecular Weight582.70 g/mol
Exact Mass582.28
IUPAC Name1-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-methylpyrazole-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(-c3ccc(CNC(=O)c4ccccc4OC)cc3)nn(C3CCCC3)c2C)c(OC)c1
InChIInChI=1S/C34H38N4O5/c1-22-31(34(40)36-21-25-17-18-27(41-2)19-30(25)43-4)32(37-38(22)26-9-5-6-10-26)24-15-13-23(14-16-24)20-35-33(39)28-11-7-8-12-29(28)42-3/h7-8,11-19,26H,5-6,9-10,20-21H2,1-4H3,(H,35,39)(H,36,40)
InChIKeyCPOCHKZQPKPPPN-UHFFFAOYSA-N
XLogP5.86
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-methylpyrazole-4-carboxamide (CID 129248444) is 1-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-methylpyrazole-4-carboxamide is COc1ccc(CNC(=O)c2c(-c3ccc(CNC(=O)c4ccccc4OC)cc3)nn(C3CCCC3)c2C)c(OC)c1.
What is the InChIKey of 1-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-methylpyrazole-4-carboxamide?
The InChIKey is CPOCHKZQPKPPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O5/c1-22-31(34(40)36-21-25-17-18-27(41-2)19-30(25)43-4)32(37-38(22)26-9-5-6-10-26)24-15-13-23(14-16-24)20-35-33(39)28-11-7-8-12-29(28)42-3/h7-8,11-19,26H,5-6,9-10,20-21H2,1-4H3,(H,35,39)(H,36,40).
What are the key properties of 1-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-methylpyrazole-4-carboxamide?
1-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-methylpyrazole-4-carboxamide has a molecular weight of 582.70 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-N-[(2,4-dimethoxyphenyl)methyl]-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 129248444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).