6-[(1-ethylpyrazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C13H17N3O3 — CID 19620237

IUPAC6-[(1-ethylpyrazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCn1ccc(NC(=O)C2CC=CCC2C(=O)O)n1
InChIInChI=1S/C13H17N3O3/c1-2-16-8-7-11(15-16)14-12(17)9-5-3-4-6-10(9)13(18)19/h3-4,7-10H,2,5-6H2,1H3,(H,18,19)(H,14,15,17)
InChIKeyYXJHDCVLNNXBGJ-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.51
Rot. Bonds4

About 6-[(1-ethylpyrazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(1-ethylpyrazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 19620237) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 6-[(1-ethylpyrazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(1-ethylpyrazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID19620237
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name6-[(1-ethylpyrazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCn1ccc(NC(=O)C2CC=CCC2C(=O)O)n1
InChIInChI=1S/C13H17N3O3/c1-2-16-8-7-11(15-16)14-12(17)9-5-3-4-6-10(9)13(18)19/h3-4,7-10H,2,5-6H2,1H3,(H,18,19)(H,14,15,17)
InChIKeyYXJHDCVLNNXBGJ-UHFFFAOYSA-N
XLogP1.51
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[(6-fluoro-2-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 116812689
2,2-diethyl-4-[(1-ethylpyrazol-3-yl)amino]-4-oxobutanoic acid
CID 114250817
(2R,3R)-N-(1-ethylpyrazol-3-yl)-1-methyl-2-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 97457095
6-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4531585
2-[3-[(2-ethoxycyclopropanecarbonyl)amino]pyrazol-1-yl]acetic acid
CID 119230729
6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2865228
(1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 790829
2-[(1-ethylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114251102
N-(1-ethylpyrazol-3-yl)-2-piperidin-4-ylacetamide
CID 66510151
(2R,3R)-N-(1-ethylpyrazol-3-yl)-1-methyl-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 95738812
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
N-(1-ethylpyrazol-3-yl)-2-sulfanylbutanamide
CID 130927400

Frequently Asked Questions

What is the IUPAC name of 6-[(1-ethylpyrazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(1-ethylpyrazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 19620237) is 6-[(1-ethylpyrazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(1-ethylpyrazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(1-ethylpyrazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCn1ccc(NC(=O)C2CC=CCC2C(=O)O)n1.
What is the InChIKey of 6-[(1-ethylpyrazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is YXJHDCVLNNXBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-16-8-7-11(15-16)14-12(17)9-5-3-4-6-10(9)13(18)19/h3-4,7-10H,2,5-6H2,1H3,(H,18,19)(H,14,15,17).
What are the key properties of 6-[(1-ethylpyrazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(1-ethylpyrazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-ethylpyrazol-3-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 19620237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).