4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid

C13H19ClN4O3 — CID 122016339

IUPAC4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCn1cc(Cl)c(CNC(=O)NC2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C13H19ClN4O3/c1-18-7-10(14)11(17-18)6-15-13(21)16-9-4-2-8(3-5-9)12(19)20/h7-9H,2-6H2,1H3,(H,19,20)(H2,15,16,21)
InChIKeyOICXXCHVBZSQGQ-UHFFFAOYSA-N
MW314.77 g/mol
LogP1.52
Rot. Bonds4

About 4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid

4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122016339) has the molecular formula C13H19ClN4O3 and a molecular weight of 314.77 g/mol. Its IUPAC name is 4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122016339
Molecular FormulaC13H19ClN4O3
Molecular Weight314.77 g/mol
Exact Mass314.11
IUPAC Name4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCn1cc(Cl)c(CNC(=O)NC2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C13H19ClN4O3/c1-18-7-10(14)11(17-18)6-15-13(21)16-9-4-2-8(3-5-9)12(19)20/h7-9H,2-6H2,1H3,(H,19,20)(H2,15,16,21)
InChIKeyOICXXCHVBZSQGQ-UHFFFAOYSA-N
XLogP1.52
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-methylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 82872608
4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 63309326
2-chloro-N-[(4-chloro-1-methylpyrazol-3-yl)methyl]acetamide
CID 131071456
1-cyclopentyl-3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]urea
CID 115887050
cis-(1R,3S)-3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106320313
4-[[1-(2-chlorophenyl)cyclopropyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122008314
4-[(1-cyclopentylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122007131
cis-(1R,3S)-3-[(1,3-dimethylpyrazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106320903
(3aS,6aR)-2-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122016341
4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61190166
N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-4-cyclobutyloxypiperidine-1-carboxamide
CID 128781624
4-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122002728

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122016339) is 4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is Cn1cc(Cl)c(CNC(=O)NC2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is OICXXCHVBZSQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O3/c1-18-7-10(14)11(17-18)6-15-13(21)16-9-4-2-8(3-5-9)12(19)20/h7-9H,2-6H2,1H3,(H,19,20)(H2,15,16,21).
What are the key properties of 4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 314.77 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122016339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).