3-[5-(1-benzothiophene-2-carbonylamino)-2-hydroxyphenyl]-5-cyclobutyl-N-[(2-methylphenyl)methyl]pyrazole-1-carboxamide

C31H28N4O3S — CID 154054393

IUPAC3-[5-(1-benzothiophene-2-carbonylamino)-2-hydroxyphenyl]-5-cyclobutyl-N-[(2-methylphenyl)methyl]pyrazole-1-carboxamide
SMILESCc1ccccc1CNC(=O)n1nc(-c2cc(NC(=O)c3cc4ccccc4s3)ccc2O)cc1C1CCC1
InChIInChI=1S/C31H28N4O3S/c1-19-7-2-3-9-22(19)18-32-31(38)35-26(20-10-6-11-20)17-25(34-35)24-16-23(13-14-27(24)36)33-30(37)29-15-21-8-4-5-12-28(21)39-29/h2-5,7-9,12-17,20,36H,6,10-11,18H2,1H3,(H,32,38)(H,33,37)
InChIKeyOCCVEXUOVFUACK-UHFFFAOYSA-N
MW536.66 g/mol
LogP7.06
Rot. Bonds6

About 3-[5-(1-benzothiophene-2-carbonylamino)-2-hydroxyphenyl]-5-cyclobutyl-N-[(2-methylphenyl)methyl]pyrazole-1-carboxamide

3-[5-(1-benzothiophene-2-carbonylamino)-2-hydroxyphenyl]-5-cyclobutyl-N-[(2-methylphenyl)methyl]pyrazole-1-carboxamide (PubChem CID 154054393) has the molecular formula C31H28N4O3S and a molecular weight of 536.66 g/mol. Its IUPAC name is 3-[5-(1-benzothiophene-2-carbonylamino)-2-hydroxyphenyl]-5-cyclobutyl-N-[(2-methylphenyl)methyl]pyrazole-1-carboxamide.

Molecular Properties

Compound Name3-[5-(1-benzothiophene-2-carbonylamino)-2-hydroxyphenyl]-5-cyclobutyl-N-[(2-methylphenyl)methyl]pyrazole-1-carboxamide
PubChem CID154054393
Molecular FormulaC31H28N4O3S
Molecular Weight536.66 g/mol
Exact Mass536.19
IUPAC Name3-[5-(1-benzothiophene-2-carbonylamino)-2-hydroxyphenyl]-5-cyclobutyl-N-[(2-methylphenyl)methyl]pyrazole-1-carboxamide
SMILESCc1ccccc1CNC(=O)n1nc(-c2cc(NC(=O)c3cc4ccccc4s3)ccc2O)cc1C1CCC1
InChIInChI=1S/C31H28N4O3S/c1-19-7-2-3-9-22(19)18-32-31(38)35-26(20-10-6-11-20)17-25(34-35)24-16-23(13-14-27(24)36)33-30(37)29-15-21-8-4-5-12-28(21)39-29/h2-5,7-9,12-17,20,36H,6,10-11,18H2,1H3,(H,32,38)(H,33,37)
InChIKeyOCCVEXUOVFUACK-UHFFFAOYSA-N
XLogP7.06
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 57.06
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

N-[3-[5-cyclobutyl-1-[(2-methylphenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]pyridine-4-carboxamide
CID 154054469
5-cyclopentyl-3-[2-hydroxy-5-[(1-methylpyrrole-2-carbonyl)amino]phenyl]-N-[(2-methylphenyl)methyl]pyrazole-1-carboxamide
CID 154054244
5-cyclopentyl-3-[5-(2-ethylbutanoylamino)-2-hydroxyphenyl]-N-[(2-methylphenyl)methyl]pyrazole-1-carboxamide
CID 154054399
3-[4-(1-benzothiophene-2-carbonylamino)-2-hydroxyphenyl]-5-cyclopropyl-N-(2-phenylethyl)pyrazole-1-carboxamide
CID 154055404
3-[5-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(2-chlorophenyl)methyl]-5-cyclobutylpyrazole-1-carboxamide
CID 154054997
N-[(2-chlorophenyl)methyl]-5-cyclopropyl-3-[2-hydroxy-5-(thiophene-2-carbonylamino)phenyl]pyrazole-1-carboxamide
CID 154054604
N-benzyl-3-[5-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutylpyrazole-1-carboxamide
CID 154055185
5-cyclobutyl-3-[2-hydroxy-5-(thiophene-2-carbonylamino)phenyl]-N-propylpyrazole-1-carboxamide
CID 154054598
N-[3-[5-cyclopentyl-1-[(2-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]-1,2-oxazole-5-carboxamide
CID 154054273
5-cyclopentyl-3-[2-hydroxy-4-[(2-methylbenzoyl)amino]phenyl]-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide
CID 154056086
5-cyclobutyl-3-[2-hydroxy-5-[(2-methoxybenzoyl)amino]phenyl]-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide
CID 154055131
N-benzyl-5-cyclopentyl-3-[5-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide
CID 154054851

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-benzothiophene-2-carbonylamino)-2-hydroxyphenyl]-5-cyclobutyl-N-[(2-methylphenyl)methyl]pyrazole-1-carboxamide?
The IUPAC name of 3-[5-(1-benzothiophene-2-carbonylamino)-2-hydroxyphenyl]-5-cyclobutyl-N-[(2-methylphenyl)methyl]pyrazole-1-carboxamide (CID 154054393) is 3-[5-(1-benzothiophene-2-carbonylamino)-2-hydroxyphenyl]-5-cyclobutyl-N-[(2-methylphenyl)methyl]pyrazole-1-carboxamide.
What is the SMILES notation for 3-[5-(1-benzothiophene-2-carbonylamino)-2-hydroxyphenyl]-5-cyclobutyl-N-[(2-methylphenyl)methyl]pyrazole-1-carboxamide?
The canonical SMILES for 3-[5-(1-benzothiophene-2-carbonylamino)-2-hydroxyphenyl]-5-cyclobutyl-N-[(2-methylphenyl)methyl]pyrazole-1-carboxamide is Cc1ccccc1CNC(=O)n1nc(-c2cc(NC(=O)c3cc4ccccc4s3)ccc2O)cc1C1CCC1.
What is the InChIKey of 3-[5-(1-benzothiophene-2-carbonylamino)-2-hydroxyphenyl]-5-cyclobutyl-N-[(2-methylphenyl)methyl]pyrazole-1-carboxamide?
The InChIKey is OCCVEXUOVFUACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3S/c1-19-7-2-3-9-22(19)18-32-31(38)35-26(20-10-6-11-20)17-25(34-35)24-16-23(13-14-27(24)36)33-30(37)29-15-21-8-4-5-12-28(21)39-29/h2-5,7-9,12-17,20,36H,6,10-11,18H2,1H3,(H,32,38)(H,33,37).
What are the key properties of 3-[5-(1-benzothiophene-2-carbonylamino)-2-hydroxyphenyl]-5-cyclobutyl-N-[(2-methylphenyl)methyl]pyrazole-1-carboxamide?
3-[5-(1-benzothiophene-2-carbonylamino)-2-hydroxyphenyl]-5-cyclobutyl-N-[(2-methylphenyl)methyl]pyrazole-1-carboxamide has a molecular weight of 536.66 g/mol, XLogP of 7.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-benzothiophene-2-carbonylamino)-2-hydroxyphenyl]-5-cyclobutyl-N-[(2-methylphenyl)methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 154054393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).