3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide

C29H27ClN4O3 — CID 154056019

IUPAC3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide
SMILESCc1ccc(CNC(=O)n2nc(-c3ccc(NC(=O)c4ccc(Cl)cc4)cc3O)cc2C2CCC2)cc1
InChIInChI=1S/C29H27ClN4O3/c1-18-5-7-19(8-6-18)17-31-29(37)34-26(20-3-2-4-20)16-25(33-34)24-14-13-23(15-27(24)35)32-28(36)21-9-11-22(30)12-10-21/h5-16,20,35H,2-4,17H2,1H3,(H,31,37)(H,32,36)
InChIKeyZSLNUXCESSNCAK-UHFFFAOYSA-N
MW515.01 g/mol
LogP6.50
Rot. Bonds6

About 3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide

3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide (PubChem CID 154056019) has the molecular formula C29H27ClN4O3 and a molecular weight of 515.01 g/mol. Its IUPAC name is 3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide.

Molecular Properties

Compound Name3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide
PubChem CID154056019
Molecular FormulaC29H27ClN4O3
Molecular Weight515.01 g/mol
Exact Mass514.18
IUPAC Name3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide
SMILESCc1ccc(CNC(=O)n2nc(-c3ccc(NC(=O)c4ccc(Cl)cc4)cc3O)cc2C2CCC2)cc1
InChIInChI=1S/C29H27ClN4O3/c1-18-5-7-19(8-6-18)17-31-29(37)34-26(20-3-2-4-20)16-25(33-34)24-14-13-23(15-27(24)35)32-28(36)21-9-11-22(30)12-10-21/h5-16,20,35H,2-4,17H2,1H3,(H,31,37)(H,32,36)
InChIKeyZSLNUXCESSNCAK-UHFFFAOYSA-N
XLogP6.50
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.01
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopropyl-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide
CID 154056031
5-cyclobutyl-3-[2-hydroxy-4-[(4-methylbenzoyl)amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide
CID 154054230
N-[4-[5-cyclopropyl-1-[(4-methylphenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]pyridine-4-carboxamide
CID 154055483
3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopropyl-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide
CID 154056033
5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide
CID 154055851
3-[5-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide
CID 154055018
5-cyclopentyl-3-[2-hydroxy-4-[(4-methylbenzoyl)amino]phenyl]-N-propylpyrazole-1-carboxamide
CID 154055874
5-cyclopentyl-3-[2-hydroxy-4-[(2-methylbenzoyl)amino]phenyl]-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide
CID 154056086
5-cyclopentyl-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide
CID 154055837
5-cyclopentyl-3-[2-hydroxy-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide
CID 154055973
3-[5-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopropyl-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide
CID 154055045
3-[5-[(4-tert-butylbenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]pyrazole-1-carboxamide
CID 154054937

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide?
The IUPAC name of 3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide (CID 154056019) is 3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide.
What is the SMILES notation for 3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide?
The canonical SMILES for 3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide is Cc1ccc(CNC(=O)n2nc(-c3ccc(NC(=O)c4ccc(Cl)cc4)cc3O)cc2C2CCC2)cc1.
What is the InChIKey of 3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide?
The InChIKey is ZSLNUXCESSNCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O3/c1-18-5-7-19(8-6-18)17-31-29(37)34-26(20-3-2-4-20)16-25(33-34)24-14-13-23(15-27(24)35)32-28(36)21-9-11-22(30)12-10-21/h5-16,20,35H,2-4,17H2,1H3,(H,31,37)(H,32,36).
What are the key properties of 3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide?
3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide has a molecular weight of 515.01 g/mol, XLogP of 6.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 154056019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).