3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[(E)-4-methylpent-1-enyl]pyrazole-4-carboxylic acid

C21H33N3O3 — CID 11689334

IUPAC3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[(E)-4-methylpent-1-enyl]pyrazole-4-carboxylic acid
SMILESCC(C)C/C=C/n1cc(C(=O)O)c(N(C(=O)C2CCC(C)CC2)C(C)C)n1
InChIInChI=1S/C21H33N3O3/c1-14(2)7-6-12-23-13-18(21(26)27)19(22-23)24(15(3)4)20(25)17-10-8-16(5)9-11-17/h6,12-17H,7-11H2,1-5H3,(H,26,27)/b12-6+
InChIKeyAWTQSCLKYLKMTM-WUXMJOGZSA-N
MW375.51 g/mol
LogP4.67
Rot. Bonds7

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

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[(E)-4-methylpent-1-enyl]pyrazole-4-carboxylic acid (PubChem CID 11689334) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[(E)-4-methylpent-1-enyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[(E)-4-methylpent-1-enyl]pyrazole-4-carboxylic acid
PubChem CID11689334
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[(E)-4-methylpent-1-enyl]pyrazole-4-carboxylic acid
SMILESCC(C)C/C=C/n1cc(C(=O)O)c(N(C(=O)C2CCC(C)CC2)C(C)C)n1
InChIInChI=1S/C21H33N3O3/c1-14(2)7-6-12-23-13-18(21(26)27)19(22-23)24(15(3)4)20(25)17-10-8-16(5)9-11-17/h6,12-17H,7-11H2,1-5H3,(H,26,27)/b12-6+
InChIKeyAWTQSCLKYLKMTM-WUXMJOGZSA-N
XLogP4.67
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 11524103
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-furo[3,2-b]pyridin-5-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 71198465
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
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]pyrazole-4-carboxylic acid
CID 69434416
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
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-c]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 69433259
ethyl 1-(4-ethenylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate
CID 69363944

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[(E)-4-methylpent-1-enyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[(E)-4-methylpent-1-enyl]pyrazole-4-carboxylic acid (CID 11689334) is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[(E)-4-methylpent-1-enyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[(E)-4-methylpent-1-enyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[(E)-4-methylpent-1-enyl]pyrazole-4-carboxylic acid is CC(C)C/C=C/n1cc(C(=O)O)c(N(C(=O)C2CCC(C)CC2)C(C)C)n1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[(E)-4-methylpent-1-enyl]pyrazole-4-carboxylic acid?
The InChIKey is AWTQSCLKYLKMTM-WUXMJOGZSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-14(2)7-6-12-23-13-18(21(26)27)19(22-23)24(15(3)4)20(25)17-10-8-16(5)9-11-17/h6,12-17H,7-11H2,1-5H3,(H,26,27)/b12-6+.
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[(E)-4-methylpent-1-enyl]pyrazole-4-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[(E)-4-methylpent-1-enyl]pyrazole-4-carboxylic acid has a molecular weight of 375.51 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[(E)-4-methylpent-1-enyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 11689334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).