N-benzyl-3-[5-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutylpyrazole-1-carboxamide

C28H25ClN4O3 — CID 154055185

IUPACN-benzyl-3-[5-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutylpyrazole-1-carboxamide
SMILESO=C(Nc1ccc(O)c(-c2cc(C3CCC3)n(C(=O)NCc3ccccc3)n2)c1)c1ccccc1Cl
InChIInChI=1S/C28H25ClN4O3/c29-23-12-5-4-11-21(23)27(35)31-20-13-14-26(34)22(15-20)24-16-25(19-9-6-10-19)33(32-24)28(36)30-17-18-7-2-1-3-8-18/h1-5,7-8,11-16,19,34H,6,9-10,17H2,(H,30,36)(H,31,35)
InChIKeyBRHSIVNUKBIMPS-UHFFFAOYSA-N
MW500.99 g/mol
LogP6.19
Rot. Bonds6

About N-benzyl-3-[5-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutylpyrazole-1-carboxamide

N-benzyl-3-[5-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutylpyrazole-1-carboxamide (PubChem CID 154055185) has the molecular formula C28H25ClN4O3 and a molecular weight of 500.99 g/mol. Its IUPAC name is N-benzyl-3-[5-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutylpyrazole-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[5-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutylpyrazole-1-carboxamide
PubChem CID154055185
Molecular FormulaC28H25ClN4O3
Molecular Weight500.99 g/mol
Exact Mass500.16
IUPAC NameN-benzyl-3-[5-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutylpyrazole-1-carboxamide
SMILESO=C(Nc1ccc(O)c(-c2cc(C3CCC3)n(C(=O)NCc3ccccc3)n2)c1)c1ccccc1Cl
InChIInChI=1S/C28H25ClN4O3/c29-23-12-5-4-11-21(23)27(35)31-20-13-14-26(34)22(15-20)24-16-25(19-9-6-10-19)33(32-24)28(36)30-17-18-7-2-1-3-8-18/h1-5,7-8,11-16,19,34H,6,9-10,17H2,(H,30,36)(H,31,35)
InChIKeyBRHSIVNUKBIMPS-UHFFFAOYSA-N
XLogP6.19
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.99
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-(2-phenylethyl)pyrazole-1-carboxamide
CID 135493293
N-[3-[1-(benzylcarbamoyl)-5-cyclobutylpyrazol-3-yl]-4-hydroxyphenyl]-1,2-oxazole-5-carboxamide
CID 154054301
N-benzyl-5-cyclopentyl-3-[5-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide
CID 154054851
3-[5-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(2-chlorophenyl)methyl]-5-cyclobutylpyrazole-1-carboxamide
CID 154054997
3-[5-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopropyl-N-propan-2-ylpyrazole-1-carboxamide
CID 154055223
N-[(2-chlorophenyl)methyl]-5-cyclopentyl-3-[5-(furan-2-carbonylamino)-2-hydroxyphenyl]pyrazole-1-carboxamide
CID 154054623
5-cyclobutyl-3-[2-hydroxy-5-[(2-methoxybenzoyl)amino]phenyl]-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide
CID 154055131
N-benzyl-5-cyclobutyl-3-[4-(furan-2-carbonylamino)-2-hydroxyphenyl]pyrazole-1-carboxamide
CID 154055651
5-cyclobutyl-3-[2-hydroxy-5-[(2-methoxybenzoyl)amino]phenyl]-N-(2-phenylethyl)pyrazole-1-carboxamide
CID 154055130
2-chloro-N-[4-[1-[(2-chlorophenyl)methylcarbamoyl]-5-cyclobutylpyrazol-3-yl]-3-hydroxyphenyl]pyridine-3-carboxamide
CID 154055358
3-[5-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclopentyl-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide
CID 154055018
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 N-benzyl-3-[5-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutylpyrazole-1-carboxamide?
The IUPAC name of N-benzyl-3-[5-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutylpyrazole-1-carboxamide (CID 154055185) is N-benzyl-3-[5-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutylpyrazole-1-carboxamide.
What is the SMILES notation for N-benzyl-3-[5-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutylpyrazole-1-carboxamide?
The canonical SMILES for N-benzyl-3-[5-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutylpyrazole-1-carboxamide is O=C(Nc1ccc(O)c(-c2cc(C3CCC3)n(C(=O)NCc3ccccc3)n2)c1)c1ccccc1Cl.
What is the InChIKey of N-benzyl-3-[5-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutylpyrazole-1-carboxamide?
The InChIKey is BRHSIVNUKBIMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O3/c29-23-12-5-4-11-21(23)27(35)31-20-13-14-26(34)22(15-20)24-16-25(19-9-6-10-19)33(32-24)28(36)30-17-18-7-2-1-3-8-18/h1-5,7-8,11-16,19,34H,6,9-10,17H2,(H,30,36)(H,31,35).
What are the key properties of N-benzyl-3-[5-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutylpyrazole-1-carboxamide?
N-benzyl-3-[5-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutylpyrazole-1-carboxamide has a molecular weight of 500.99 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[5-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutylpyrazole-1-carboxamide is sourced from PubChem (CID 154055185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).