1-[4-(1-benzofuran-6-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid

C31H33N3O5 — CID 69429980

IUPAC1-[4-(1-benzofuran-6-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid
SMILESCC1CCC(C(=O)N(c2nn(-c3ccc(-c4ccc5ccoc5c4)cc3)cc2C(=O)O)C2CCOCC2)CC1
InChIInChI=1S/C31H33N3O5/c1-20-2-4-23(5-3-20)30(35)34(26-13-15-38-16-14-26)29-27(31(36)37)19-33(32-29)25-10-8-21(9-11-25)24-7-6-22-12-17-39-28(22)18-24/h6-12,17-20,23,26H,2-5,13-16H2,1H3,(H,36,37)
InChIKeyMETRJOHKSBWIAA-UHFFFAOYSA-N
MW527.62 g/mol
LogP6.32
Rot. Bonds6

About 1-[4-(1-benzofuran-6-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid

1-[4-(1-benzofuran-6-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid (PubChem CID 69429980) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is 1-[4-(1-benzofuran-6-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1-benzofuran-6-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid
PubChem CID69429980
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Name1-[4-(1-benzofuran-6-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid
SMILESCC1CCC(C(=O)N(c2nn(-c3ccc(-c4ccc5ccoc5c4)cc3)cc2C(=O)O)C2CCOCC2)CC1
InChIInChI=1S/C31H33N3O5/c1-20-2-4-23(5-3-20)30(35)34(26-13-15-38-16-14-26)29-27(31(36)37)19-33(32-29)25-10-8-21(9-11-25)24-7-6-22-12-17-39-28(22)18-24/h6-12,17-20,23,26H,2-5,13-16H2,1H3,(H,36,37)
InChIKeyMETRJOHKSBWIAA-UHFFFAOYSA-N
XLogP6.32
TPSA97.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-chloro-4-(5-methoxy-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid
CID 69401073
1-(4-furo[3,2-b]pyridin-5-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 71198465
3-[cyclopentyl-(4-methylcyclohexanecarbonyl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid
CID 69435881
ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylate
CID 69399686
ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-[4-(3-methyl-1H-indol-2-yl)phenyl]pyrazole-4-carboxylate
CID 69397449
ethyl 1-[3-chloro-4-(furan-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylate
CID 69420993
1-(4-furo[3,2-c]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 69433259
1-[4-(5-carbamoyl-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 69398918
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]pyrazole-4-carboxylic acid
CID 69434938
1-(4-furo[3,2-d]pyrimidin-6-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 71198434
1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 11524103
1-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 71198466

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-benzofuran-6-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(1-benzofuran-6-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid (CID 69429980) is 1-[4-(1-benzofuran-6-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(1-benzofuran-6-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(1-benzofuran-6-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid is CC1CCC(C(=O)N(c2nn(-c3ccc(-c4ccc5ccoc5c4)cc3)cc2C(=O)O)C2CCOCC2)CC1.
What is the InChIKey of 1-[4-(1-benzofuran-6-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid?
The InChIKey is METRJOHKSBWIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-20-2-4-23(5-3-20)30(35)34(26-13-15-38-16-14-26)29-27(31(36)37)19-33(32-29)25-10-8-21(9-11-25)24-7-6-22-12-17-39-28(22)18-24/h6-12,17-20,23,26H,2-5,13-16H2,1H3,(H,36,37).
What are the key properties of 1-[4-(1-benzofuran-6-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid?
1-[4-(1-benzofuran-6-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid has a molecular weight of 527.62 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-benzofuran-6-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 69429980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).