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

C29H22Cl2N6O3 — CID 154055574

IUPACN-[4-[5-cyclopropyl-1-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]quinoxaline-2-carboxamide
SMILESO=C(Nc1ccc(-c2cc(C3CC3)n(C(=O)NCc3ccc(Cl)c(Cl)c3)n2)c(O)c1)c1cnc2ccccc2n1
InChIInChI=1S/C29H22Cl2N6O3/c30-20-10-5-16(11-21(20)31)14-33-29(40)37-26(17-6-7-17)13-24(36-37)19-9-8-18(12-27(19)38)34-28(39)25-15-32-22-3-1-2-4-23(22)35-25/h1-5,8-13,15,17,38H,6-7,14H2,(H,33,40)(H,34,39)
InChIKeyKKHKPBUWCNAWAA-UHFFFAOYSA-N
MW573.44 g/mol
LogP6.39
Rot. Bonds6

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

N-[4-[5-cyclopropyl-1-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]quinoxaline-2-carboxamide (PubChem CID 154055574) has the molecular formula C29H22Cl2N6O3 and a molecular weight of 573.44 g/mol. Its IUPAC name is N-[4-[5-cyclopropyl-1-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-cyclopropyl-1-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]quinoxaline-2-carboxamide
PubChem CID154055574
Molecular FormulaC29H22Cl2N6O3
Molecular Weight573.44 g/mol
Exact Mass572.11
IUPAC NameN-[4-[5-cyclopropyl-1-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]quinoxaline-2-carboxamide
SMILESO=C(Nc1ccc(-c2cc(C3CC3)n(C(=O)NCc3ccc(Cl)c(Cl)c3)n2)c(O)c1)c1cnc2ccccc2n1
InChIInChI=1S/C29H22Cl2N6O3/c30-20-10-5-16(11-21(20)31)14-33-29(40)37-26(17-6-7-17)13-24(36-37)19-9-8-18(12-27(19)38)34-28(39)25-15-32-22-3-1-2-4-23(22)35-25/h1-5,8-13,15,17,38H,6-7,14H2,(H,33,40)(H,34,39)
InChIKeyKKHKPBUWCNAWAA-UHFFFAOYSA-N
XLogP6.39
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.44
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[5-cyclobutyl-1-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]quinoxaline-2-carboxamide
CID 154055540
N-[3-[5-cyclopropyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]quinoxaline-2-carboxamide
CID 154054563
5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylbenzoyl)amino]-2-hydroxyphenyl]pyrazole-1-carboxamide
CID 154055851
N-[4-[5-cyclobutyl-1-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]pyridine-3-carboxamide
CID 154055470
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
3-[5-[(4-tert-butylbenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(3,4-dichlorophenyl)methyl]pyrazole-1-carboxamide
CID 154054937
N-[(2-chlorophenyl)methyl]-5-cyclopropyl-3-[4-(furan-2-carbonylamino)-2-hydroxyphenyl]pyrazole-1-carboxamide
CID 154055663
N-[4-[5-cyclopropyl-1-[(4-methylphenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]pyridine-4-carboxamide
CID 154055483
N-[3-[5-cyclopentyl-1-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazol-3-yl]-4-hydroxyphenyl]-1,2-oxazole-5-carboxamide
CID 154054277
3-[4-[(4-chlorobenzoyl)amino]-2-hydroxyphenyl]-5-cyclobutyl-N-[(4-methylphenyl)methyl]pyrazole-1-carboxamide
CID 154056019
3-(4-acetamido-2-hydroxyphenyl)-5-cyclopropyl-N-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 154055783

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-cyclopropyl-1-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[4-[5-cyclopropyl-1-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]quinoxaline-2-carboxamide (CID 154055574) is N-[4-[5-cyclopropyl-1-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[4-[5-cyclopropyl-1-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[4-[5-cyclopropyl-1-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]quinoxaline-2-carboxamide is O=C(Nc1ccc(-c2cc(C3CC3)n(C(=O)NCc3ccc(Cl)c(Cl)c3)n2)c(O)c1)c1cnc2ccccc2n1.
What is the InChIKey of N-[4-[5-cyclopropyl-1-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]quinoxaline-2-carboxamide?
The InChIKey is KKHKPBUWCNAWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N6O3/c30-20-10-5-16(11-21(20)31)14-33-29(40)37-26(17-6-7-17)13-24(36-37)19-9-8-18(12-27(19)38)34-28(39)25-15-32-22-3-1-2-4-23(22)35-25/h1-5,8-13,15,17,38H,6-7,14H2,(H,33,40)(H,34,39).
What are the key properties of N-[4-[5-cyclopropyl-1-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]quinoxaline-2-carboxamide?
N-[4-[5-cyclopropyl-1-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]quinoxaline-2-carboxamide has a molecular weight of 573.44 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-cyclopropyl-1-[(3,4-dichlorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 154055574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).