1-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid

C18H20ClN3O3 — CID 120539928

IUPAC1-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)c1cnn(-c2ccc(Cl)cc2)c1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C18H20ClN3O3/c1-21(18(17(24)25)9-3-2-4-10-18)16(23)13-11-20-22(12-13)15-7-5-14(19)6-8-15/h5-8,11-12H,2-4,9-10H2,1H3,(H,24,25)
InChIKeyOZKVBEJVIDVTCS-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.39
Rot. Bonds4

About 1-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid

1-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120539928) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid
PubChem CID120539928
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name1-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)c1cnn(-c2ccc(Cl)cc2)c1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C18H20ClN3O3/c1-21(18(17(24)25)9-3-2-4-10-18)16(23)13-11-20-22(12-13)15-7-5-14(19)6-8-15/h5-8,11-12H,2-4,9-10H2,1H3,(H,24,25)
InChIKeyOZKVBEJVIDVTCS-UHFFFAOYSA-N
XLogP3.39
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[methyl(pyridazine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120539383
(3S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149094
1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539598
1-[furan-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 120540079
1-[(3-fluoro-4-methylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539250
1-[methyl-(2-phenyltriazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120539616
N,N-dimethyl-1-phenylpyrazole-4-carboxamide
CID 22103774
N-[(1S)-1-(4-chlorophenyl)ethyl]-N-cyclopropyl-1-phenylpyrazole-4-carboxamide
CID 51956049
1-(4-chlorophenyl)-N-piperidin-4-yl-N-propylpyrazole-4-carboxamide
CID 119825391
1-[methyl-[4-(2-oxoimidazolidin-1-yl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120540235
2-[4-[1-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86890840
3-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid
CID 119212309

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid (CID 120539928) is 1-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid is CN(C(=O)c1cnn(-c2ccc(Cl)cc2)c1)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is OZKVBEJVIDVTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-21(18(17(24)25)9-3-2-4-10-18)16(23)13-11-20-22(12-13)15-7-5-14(19)6-8-15/h5-8,11-12H,2-4,9-10H2,1H3,(H,24,25).
What are the key properties of 1-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid?
1-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 361.83 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120539928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).