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

C29H27ClN4O3 — CID 135493293

IUPAC3-[4-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-(2-phenylethyl)pyrazole-1-carboxamide
SMILESO=C(Nc1ccc(-c2cc(C3CCC3)n(C(=O)NCCc3ccccc3)n2)c(O)c1)c1ccccc1Cl
InChIInChI=1S/C29H27ClN4O3/c30-24-12-5-4-11-22(24)28(36)32-21-13-14-23(27(35)17-21)25-18-26(20-9-6-10-20)34(33-25)29(37)31-16-15-19-7-2-1-3-8-19/h1-5,7-8,11-14,17-18,20,35H,6,9-10,15-16H2,(H,31,37)(H,32,36)
InChIKeyFICJHTXQNSQRDW-UHFFFAOYSA-N
MW515.01 g/mol
LogP6.23
Rot. Bonds7

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

3-[4-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-(2-phenylethyl)pyrazole-1-carboxamide (PubChem CID 135493293) has the molecular formula C29H27ClN4O3 and a molecular weight of 515.01 g/mol. Its IUPAC name is 3-[4-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-(2-phenylethyl)pyrazole-1-carboxamide.

Molecular Properties

Compound Name3-[4-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-(2-phenylethyl)pyrazole-1-carboxamide
PubChem CID135493293
Molecular FormulaC29H27ClN4O3
Molecular Weight515.01 g/mol
Exact Mass514.18
IUPAC Name3-[4-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-(2-phenylethyl)pyrazole-1-carboxamide
SMILESO=C(Nc1ccc(-c2cc(C3CCC3)n(C(=O)NCCc3ccccc3)n2)c(O)c1)c1ccccc1Cl
InChIInChI=1S/C29H27ClN4O3/c30-24-12-5-4-11-22(24)28(36)32-21-13-14-23(27(35)17-21)25-18-26(20-9-6-10-20)34(33-25)29(37)31-16-15-19-7-2-1-3-8-19/h1-5,7-8,11-14,17-18,20,35H,6,9-10,15-16H2,(H,31,37)(H,32,36)
InChIKeyFICJHTXQNSQRDW-UHFFFAOYSA-N
XLogP6.23
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.01
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3-[5-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutylpyrazole-1-carboxamide
CID 154055185
5-cyclobutyl-3-[4-(furan-2-carbonylamino)-2-hydroxyphenyl]-N-(2-phenylethyl)pyrazole-1-carboxamide
CID 154055634
5-cyclobutyl-3-[2-hydroxy-5-[(2-methoxybenzoyl)amino]phenyl]-N-(2-phenylethyl)pyrazole-1-carboxamide
CID 154055130
5-cyclobutyl-3-[4-(2-ethylbutanoylamino)-2-hydroxyphenyl]-N-(2-phenylethyl)pyrazole-1-carboxamide
CID 154055417
5-cyclopropyl-3-[2-hydroxy-4-(propanoylamino)phenyl]-N-(2-phenylethyl)pyrazole-1-carboxamide
CID 154055737
5-cyclobutyl-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-N-(2-phenylethyl)pyrazole-1-carboxamide
CID 154055324
5-cyclopropyl-3-[2-hydroxy-4-(thiophene-2-carbonylamino)phenyl]-N-(2-phenylethyl)pyrazole-1-carboxamide
CID 154055614
2-chloro-N-[4-[1-[(2-chlorophenyl)methylcarbamoyl]-5-cyclobutylpyrazol-3-yl]-3-hydroxyphenyl]pyridine-3-carboxamide
CID 154055358
2-chloro-N-[4-[5-cyclopentyl-1-(propylcarbamoyl)pyrazol-3-yl]-3-hydroxyphenyl]pyridine-3-carboxamide
CID 154055345
3-[4-(1-benzothiophene-2-carbonylamino)-2-hydroxyphenyl]-5-cyclopropyl-N-(2-phenylethyl)pyrazole-1-carboxamide
CID 154055404
2-chloro-N-[4-[5-cyclopropyl-1-(propylcarbamoyl)pyrazol-3-yl]-3-hydroxyphenyl]pyridine-3-carboxamide
CID 154055372
N-benzyl-5-cyclobutyl-3-[4-(furan-2-carbonylamino)-2-hydroxyphenyl]pyrazole-1-carboxamide
CID 154055651

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-(2-phenylethyl)pyrazole-1-carboxamide?
The IUPAC name of 3-[4-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-(2-phenylethyl)pyrazole-1-carboxamide (CID 135493293) is 3-[4-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-(2-phenylethyl)pyrazole-1-carboxamide.
What is the SMILES notation for 3-[4-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-(2-phenylethyl)pyrazole-1-carboxamide?
The canonical SMILES for 3-[4-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-(2-phenylethyl)pyrazole-1-carboxamide is O=C(Nc1ccc(-c2cc(C3CCC3)n(C(=O)NCCc3ccccc3)n2)c(O)c1)c1ccccc1Cl.
What is the InChIKey of 3-[4-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-(2-phenylethyl)pyrazole-1-carboxamide?
The InChIKey is FICJHTXQNSQRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O3/c30-24-12-5-4-11-22(24)28(36)32-21-13-14-23(27(35)17-21)25-18-26(20-9-6-10-20)34(33-25)29(37)31-16-15-19-7-2-1-3-8-19/h1-5,7-8,11-14,17-18,20,35H,6,9-10,15-16H2,(H,31,37)(H,32,36).
What are the key properties of 3-[4-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-(2-phenylethyl)pyrazole-1-carboxamide?
3-[4-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-(2-phenylethyl)pyrazole-1-carboxamide has a molecular weight of 515.01 g/mol, XLogP of 6.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-(2-phenylethyl)pyrazole-1-carboxamide is sourced from PubChem (CID 135493293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).