1-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

C14H20ClN3O3 — CID 122108610

IUPAC1-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1c(Cl)c(C(=O)NCC2(C(=O)O)CCCCC2)nn1C
InChIInChI=1S/C14H20ClN3O3/c1-9-10(15)11(17-18(9)2)12(19)16-8-14(13(20)21)6-4-3-5-7-14/h3-8H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyNYKGEQJTHJPTHP-UHFFFAOYSA-N
MW313.79 g/mol
LogP2.15
Rot. Bonds4

About 1-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 122108610) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 1-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID122108610
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name1-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1c(Cl)c(C(=O)NCC2(C(=O)O)CCCCC2)nn1C
InChIInChI=1S/C14H20ClN3O3/c1-9-10(15)11(17-18(9)2)12(19)16-8-14(13(20)21)6-4-3-5-7-14/h3-8H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyNYKGEQJTHJPTHP-UHFFFAOYSA-N
XLogP2.15
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120543687
1-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362336
4-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 138000422
1-[[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120544534
1-[[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115433032
1-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid
CID 115443348
1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid
CID 122108101
1-[[(5-methyl-1-phenyltriazole-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544247
1-[[(2,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449752
1-[[(1-methylpyrazole-4-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81361803
1-[[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 102810291
1-[[(5-methyl-1,2-oxazole-4-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid
CID 115443407

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 122108610) is 1-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is Cc1c(Cl)c(C(=O)NCC2(C(=O)O)CCCCC2)nn1C.
What is the InChIKey of 1-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is NYKGEQJTHJPTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-9-10(15)11(17-18(9)2)12(19)16-8-14(13(20)21)6-4-3-5-7-14/h3-8H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 1-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 313.79 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122108610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).