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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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).