1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid

C14H22N4O3 — CID 115991294

IUPAC1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1nn(C)cc1CNC(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H22N4O3/c1-10-11(9-18(2)17-10)8-15-13(21)16-14(12(19)20)6-4-3-5-7-14/h9H,3-8H2,1-2H3,(H,19,20)(H2,15,16,21)
InChIKeyBYFYZFACBWHTOY-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.32
Rot. Bonds4

About 1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid

1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 115991294) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID115991294
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1nn(C)cc1CNC(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H22N4O3/c1-10-11(9-18(2)17-10)8-15-13(21)16-14(12(19)20)6-4-3-5-7-14/h9H,3-8H2,1-2H3,(H,19,20)(H2,15,16,21)
InChIKeyBYFYZFACBWHTOY-UHFFFAOYSA-N
XLogP1.32
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122007450
4-[[Methyl-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024262
4,4-Difluoro-1-[(5-methyl-1-propylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylic acid
CID 167950129
cis-(1R,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 1257858
trans-(1R,2R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 1257860
trans-(1S,2S)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 1257862
cis-(1S,2R)-2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 1257863
2-{[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]carbamoyl}cyclohexanecarboxylic acid
CID 19578036
2-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}cyclohexanecarboxylic acid
CID 19578045
2-[(1,3-Dimethylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 19620289
2-[(1-Ethyl-3-methylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 19620298
cis-(1S,2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 26871233

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 115991294) is 1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is Cc1nn(C)cc1CNC(=O)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is BYFYZFACBWHTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-10-11(9-18(2)17-10)8-15-13(21)16-14(12(19)20)6-4-3-5-7-14/h9H,3-8H2,1-2H3,(H,19,20)(H2,15,16,21).
What are the key properties of 1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115991294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).