N-[3-[5-cyclopropyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]quinoxaline-2-carboxamide

C29H23FN6O3 — CID 154054563

IUPACN-[3-[5-cyclopropyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]quinoxaline-2-carboxamide
SMILESO=C(Nc1ccc(O)c(-c2cc(C3CC3)n(C(=O)NCc3ccc(F)cc3)n2)c1)c1cnc2ccccc2n1
InChIInChI=1S/C29H23FN6O3/c30-19-9-5-17(6-10-19)15-32-29(39)36-26(18-7-8-18)14-24(35-36)21-13-20(11-12-27(21)37)33-28(38)25-16-31-22-3-1-2-4-23(22)34-25/h1-6,9-14,16,18,37H,7-8,15H2,(H,32,39)(H,33,38)
InChIKeySWBZKIHHIIQDSK-UHFFFAOYSA-N
MW522.54 g/mol
LogP5.23
Rot. Bonds6

About N-[3-[5-cyclopropyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]quinoxaline-2-carboxamide

N-[3-[5-cyclopropyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]quinoxaline-2-carboxamide (PubChem CID 154054563) has the molecular formula C29H23FN6O3 and a molecular weight of 522.54 g/mol. Its IUPAC name is N-[3-[5-cyclopropyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-cyclopropyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]quinoxaline-2-carboxamide
PubChem CID154054563
Molecular FormulaC29H23FN6O3
Molecular Weight522.54 g/mol
Exact Mass522.18
IUPAC NameN-[3-[5-cyclopropyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]quinoxaline-2-carboxamide
SMILESO=C(Nc1ccc(O)c(-c2cc(C3CC3)n(C(=O)NCc3ccc(F)cc3)n2)c1)c1cnc2ccccc2n1
InChIInChI=1S/C29H23FN6O3/c30-19-9-5-17(6-10-19)15-32-29(39)36-26(18-7-8-18)14-24(35-36)21-13-20(11-12-27(21)37)33-28(38)25-16-31-22-3-1-2-4-23(22)34-25/h1-6,9-14,16,18,37H,7-8,15H2,(H,32,39)(H,33,38)
InChIKeySWBZKIHHIIQDSK-UHFFFAOYSA-N
XLogP5.23
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.54
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[5-cyclopropyl-1-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]quinoxaline-2-carboxamide
CID 154055574
N-[4-[5-cyclobutyl-1-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]quinoxaline-2-carboxamide
CID 154055540
3-(5-acetamido-2-hydroxyphenyl)-5-cyclopentyl-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 154054774
5-cyclopropyl-3-[5-(2-ethylbutanoylamino)-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 154054426
5-cyclopropyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 135529387
N-[3-[1-(butan-2-ylcarbamoyl)-5-cyclopentylpyrazol-3-yl]-4-hydroxyphenyl]quinoxaline-2-carboxamide;N-[3-[5-cyclopentyl-1-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]quinoxaline-2-carboxamide;N-[3-[5-cyclopentyl-1-[(2-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]quinoxaline-2-carboxamide;N-[3-[5-cyclopentyl-1-[(3-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]quinoxaline-2-carboxamide;N-[3-[5-cyclopentyl-1-[(4-methoxyphenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]quinoxaline-2-carboxamide
CID 173219641
N-benzyl-5-cyclopentyl-3-[5-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide
CID 154054851
N-benzyl-3-[5-[(2-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutylpyrazole-1-carboxamide
CID 154055185
5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[(2-methoxybenzoyl)amino]phenyl]pyrazole-1-carboxamide
CID 154055134
N-[3-[1-(benzylcarbamoyl)-5-cyclobutylpyrazol-3-yl]-4-hydroxyphenyl]-1,2-oxazole-5-carboxamide
CID 154054301
5-cyclopentyl-N-[(4-fluorophenyl)methyl]-3-[2-hydroxy-4-[(2-methoxybenzoyl)amino]phenyl]pyrazole-1-carboxamide
CID 154056129
5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-(propanoylamino)phenyl]pyrazole-1-carboxamide
CID 154054719

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-cyclopropyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[3-[5-cyclopropyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]quinoxaline-2-carboxamide (CID 154054563) is N-[3-[5-cyclopropyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[3-[5-cyclopropyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[3-[5-cyclopropyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]quinoxaline-2-carboxamide is O=C(Nc1ccc(O)c(-c2cc(C3CC3)n(C(=O)NCc3ccc(F)cc3)n2)c1)c1cnc2ccccc2n1.
What is the InChIKey of N-[3-[5-cyclopropyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]quinoxaline-2-carboxamide?
The InChIKey is SWBZKIHHIIQDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN6O3/c30-19-9-5-17(6-10-19)15-32-29(39)36-26(18-7-8-18)14-24(35-36)21-13-20(11-12-27(21)37)33-28(38)25-16-31-22-3-1-2-4-23(22)34-25/h1-6,9-14,16,18,37H,7-8,15H2,(H,32,39)(H,33,38).
What are the key properties of N-[3-[5-cyclopropyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]quinoxaline-2-carboxamide?
N-[3-[5-cyclopropyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]quinoxaline-2-carboxamide has a molecular weight of 522.54 g/mol, XLogP of 5.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-cyclopropyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 154054563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).