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

C30H29ClN4O4 — CID 154054992

IUPACN-[(2-chlorophenyl)methyl]-5-cyclobutyl-3-[5-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide
SMILESCCOc1ccc(C(=O)Nc2ccc(O)c(-c3cc(C4CCC4)n(C(=O)NCc4ccccc4Cl)n3)c2)cc1
InChIInChI=1S/C30H29ClN4O4/c1-2-39-23-13-10-20(11-14-23)29(37)33-22-12-15-28(36)24(16-22)26-17-27(19-7-5-8-19)35(34-26)30(38)32-18-21-6-3-4-9-25(21)31/h3-4,6,9-17,19,36H,2,5,7-8,18H2,1H3,(H,32,38)(H,33,37)
InChIKeyPBZGPQVZBUWOCT-UHFFFAOYSA-N
MW545.04 g/mol
LogP6.59
Rot. Bonds8

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

N-[(2-chlorophenyl)methyl]-5-cyclobutyl-3-[5-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide (PubChem CID 154054992) has the molecular formula C30H29ClN4O4 and a molecular weight of 545.04 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-5-cyclobutyl-3-[5-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-5-cyclobutyl-3-[5-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide
PubChem CID154054992
Molecular FormulaC30H29ClN4O4
Molecular Weight545.04 g/mol
Exact Mass544.19
IUPAC NameN-[(2-chlorophenyl)methyl]-5-cyclobutyl-3-[5-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide
SMILESCCOc1ccc(C(=O)Nc2ccc(O)c(-c3cc(C4CCC4)n(C(=O)NCc4ccccc4Cl)n3)c2)cc1
InChIInChI=1S/C30H29ClN4O4/c1-2-39-23-13-10-20(11-14-23)29(37)33-22-12-15-28(36)24(16-22)26-17-27(19-7-5-8-19)35(34-26)30(38)32-18-21-6-3-4-9-25(21)31/h3-4,6,9-17,19,36H,2,5,7-8,18H2,1H3,(H,32,38)(H,33,37)
InChIKeyPBZGPQVZBUWOCT-UHFFFAOYSA-N
XLogP6.59
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.04
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(2-chlorophenyl)methyl]-5-cyclobutylpyrazole-1-carboxamide
CID 154054997
5-cyclobutyl-3-[4-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-[(2-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 154055937
5-cyclopropyl-3-[5-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-propan-2-ylpyrazole-1-carboxamide
CID 154055006
5-cyclopropyl-3-[5-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-(2-phenylethyl)pyrazole-1-carboxamide
CID 154055004
N-[3-[5-cyclobutyl-1-[(2-methylphenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]pyridine-4-carboxamide
CID 154054469
N-[(2-chlorophenyl)methyl]-5-cyclopentyl-3-[5-(furan-2-carbonylamino)-2-hydroxyphenyl]pyrazole-1-carboxamide
CID 154054623
5-cyclobutyl-3-[4-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 154055947
2-chloro-N-[4-[1-[(2-chlorophenyl)methylcarbamoyl]-5-cyclobutylpyrazol-3-yl]-3-hydroxyphenyl]pyridine-3-carboxamide
CID 154055358
N-[(2-chlorophenyl)methyl]-5-cyclopropyl-3-[2-hydroxy-5-(thiophene-2-carbonylamino)phenyl]pyrazole-1-carboxamide
CID 154054604
N-benzyl-5-cyclopentyl-3-[5-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide
CID 154054851
5-cyclopentyl-3-[4-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide
CID 154055940
N-benzyl-3-[5-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutylpyrazole-1-carboxamide
CID 154055185

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-5-cyclobutyl-3-[5-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-5-cyclobutyl-3-[5-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide (CID 154054992) is N-[(2-chlorophenyl)methyl]-5-cyclobutyl-3-[5-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-5-cyclobutyl-3-[5-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-5-cyclobutyl-3-[5-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide is CCOc1ccc(C(=O)Nc2ccc(O)c(-c3cc(C4CCC4)n(C(=O)NCc4ccccc4Cl)n3)c2)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-5-cyclobutyl-3-[5-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide?
The InChIKey is PBZGPQVZBUWOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O4/c1-2-39-23-13-10-20(11-14-23)29(37)33-22-12-15-28(36)24(16-22)26-17-27(19-7-5-8-19)35(34-26)30(38)32-18-21-6-3-4-9-25(21)31/h3-4,6,9-17,19,36H,2,5,7-8,18H2,1H3,(H,32,38)(H,33,37).
What are the key properties of N-[(2-chlorophenyl)methyl]-5-cyclobutyl-3-[5-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide?
N-[(2-chlorophenyl)methyl]-5-cyclobutyl-3-[5-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide has a molecular weight of 545.04 g/mol, XLogP of 6.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-5-cyclobutyl-3-[5-[(4-ethoxybenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide is sourced from PubChem (CID 154054992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).