1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid

C23H31N3O3 — CID 11524103

IUPAC1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
SMILESCCc1ccc(-n2cc(C(=O)O)c(N(C(=O)C3CCC(C)CC3)C(C)C)n2)cc1
InChIInChI=1S/C23H31N3O3/c1-5-17-8-12-19(13-9-17)25-14-20(23(28)29)21(24-25)26(15(2)3)22(27)18-10-6-16(4)7-11-18/h8-9,12-16,18H,5-7,10-11H2,1-4H3,(H,28,29)
InChIKeyKNCWKFCYOFGMPR-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.70
Rot. Bonds6

About 1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid

1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid (PubChem CID 11524103) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
PubChem CID11524103
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
SMILESCCc1ccc(-n2cc(C(=O)O)c(N(C(=O)C3CCC(C)CC3)C(C)C)n2)cc1
InChIInChI=1S/C23H31N3O3/c1-5-17-8-12-19(13-9-17)25-14-20(23(28)29)21(24-25)26(15(2)3)22(27)18-10-6-16(4)7-11-18/h8-9,12-16,18H,5-7,10-11H2,1-4H3,(H,28,29)
InChIKeyKNCWKFCYOFGMPR-UHFFFAOYSA-N
XLogP4.70
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
CID 69364006
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylic acid
CID 69363158
1-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 69399295
1-[4-(5-carbamoyl-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 69398918
1-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 71198466
ethyl 1-(4-ethenylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate
CID 69363944
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 69365267
1-(4-imidazo[1,2-a]pyrazin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 71198605
1-[4-(8-aminoimidazo[1,2-a]pyridin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 69400851
1-(4-furo[3,2-b]pyridin-5-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 71198465
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(2-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylate
CID 69363419
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]pyrazole-4-carboxylic acid
CID 69434416

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid (CID 11524103) is 1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid is CCc1ccc(-n2cc(C(=O)O)c(N(C(=O)C3CCC(C)CC3)C(C)C)n2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid?
The InChIKey is KNCWKFCYOFGMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-5-17-8-12-19(13-9-17)25-14-20(23(28)29)21(24-25)26(15(2)3)22(27)18-10-6-16(4)7-11-18/h8-9,12-16,18H,5-7,10-11H2,1-4H3,(H,28,29).
What are the key properties of 1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid?
1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid has a molecular weight of 397.52 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 11524103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).