4-[[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid

C21H27N3O3 — CID 119229971

IUPAC4-[[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(-n2ncc(C(=O)NC3CCC(C(=O)O)CC3)c2C(C)C)cc1
InChIInChI=1S/C21H27N3O3/c1-13(2)19-18(12-22-24(19)17-10-4-14(3)5-11-17)20(25)23-16-8-6-15(7-9-16)21(26)27/h4-5,10-13,15-16H,6-9H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyCQLNKRLTPUKRIZ-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.68
Rot. Bonds5

About 4-[[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 119229971) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-[[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID119229971
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name4-[[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(-n2ncc(C(=O)NC3CCC(C(=O)O)CC3)c2C(C)C)cc1
InChIInChI=1S/C21H27N3O3/c1-13(2)19-18(12-22-24(19)17-10-4-14(3)5-11-17)20(25)23-16-8-6-15(7-9-16)21(26)27/h4-5,10-13,15-16H,6-9H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyCQLNKRLTPUKRIZ-UHFFFAOYSA-N
XLogP3.68
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3R)-3-[[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676356
cis-(1S,3R)-3-[[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676932
5-chloro-N-cyclohexyl-1-(4-methylphenyl)pyrazole-4-carboxamide
CID 58433770
cis-(1R,3S)-3-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678653
N-(2-amino-1-cyclopropylethyl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 119612978
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 46454828
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 119457171
4-[(1,5-dimethylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 60807901
5-ethyl-N-(4-methylcyclohexyl)-1-(4-methylphenyl)pyrazole-4-carboxamide
CID 46582332
4-[4-(2-adamantylcarbamoyl)-5-propan-2-ylpyrazol-1-yl]benzoic acid
CID 25006688
4-[(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120524544
N-[1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidin-4-yl]benzamide
CID 46576774

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 119229971) is 4-[[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid is Cc1ccc(-n2ncc(C(=O)NC3CCC(C(=O)O)CC3)c2C(C)C)cc1.
What is the InChIKey of 4-[[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is CQLNKRLTPUKRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-13(2)19-18(12-22-24(19)17-10-4-14(3)5-11-17)20(25)23-16-8-6-15(7-9-16)21(26)27/h4-5,10-13,15-16H,6-9H2,1-3H3,(H,23,25)(H,26,27).
What are the key properties of 4-[[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 369.47 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119229971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).