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

C15H22ClN3O3 — CID 122108101

IUPAC1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)c2nn(C)c(C)c2Cl)(C(=O)O)CC1
InChIInChI=1S/C15H22ClN3O3/c1-4-10-5-7-15(8-6-10,14(21)22)17-13(20)12-11(16)9(2)19(3)18-12/h10H,4-8H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyVZEOJCZFMPWQOO-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.54
Rot. Bonds4

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

1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 122108101) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID122108101
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)c2nn(C)c(C)c2Cl)(C(=O)O)CC1
InChIInChI=1S/C15H22ClN3O3/c1-4-10-5-7-15(8-6-10,14(21)22)17-13(20)12-11(16)9(2)19(3)18-12/h10H,4-8H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyVZEOJCZFMPWQOO-UHFFFAOYSA-N
XLogP2.54
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 122108610
1-[(6-chloropyridine-2-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid
CID 62240588
1-(carbamoylamino)-4-ethylcyclohexane-1-carboxylic acid
CID 43163266
4-ethyl-1-[(6-methylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43341548
4-ethyl-1-(furan-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 43341551
4-ethyl-1-[(2-methylpyridine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 106752502
4-ethyl-1-[(1-methyl-6-oxopyridine-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120530176
4-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61196284
1-[(2,5-dibromothiophene-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid
CID 103925797
4-ethyl-1-[[2-methyl-2-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 62845996
1-[[cyclopropyl(ethyl)carbamoyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 61195802
4-chloro-1,5-dimethyl-N-[2-(propanoylamino)ethyl]pyrazole-3-carboxamide
CID 44823734

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid (CID 122108101) is 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(NC(=O)c2nn(C)c(C)c2Cl)(C(=O)O)CC1.
What is the InChIKey of 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is VZEOJCZFMPWQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-4-10-5-7-15(8-6-10,14(21)22)17-13(20)12-11(16)9(2)19(3)18-12/h10H,4-8H2,1-3H3,(H,17,20)(H,21,22).
What are the key properties of 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 327.81 g/mol, XLogP of 2.54, 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]-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 122108101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).