6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C11H13N3O3 — CID 17026160

IUPAC6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1ccn[nH]1
InChIInChI=1S/C11H13N3O3/c15-10(13-9-5-6-12-14-9)7-3-1-2-4-8(7)11(16)17/h1-2,5-8H,3-4H2,(H,16,17)(H2,12,13,14,15)
InChIKeyJQHJVZCWANCGBW-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.02
Rot. Bonds3

About 6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 17026160) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID17026160
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1ccn[nH]1
InChIInChI=1S/C11H13N3O3/c15-10(13-9-5-6-12-14-9)7-3-1-2-4-8(7)11(16)17/h1-2,5-8H,3-4H2,(H,16,17)(H2,12,13,14,15)
InChIKeyJQHJVZCWANCGBW-UHFFFAOYSA-N
XLogP1.02
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 17026160) is 6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)Nc1ccn[nH]1.
What is the InChIKey of 6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is JQHJVZCWANCGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c15-10(13-9-5-6-12-14-9)7-3-1-2-4-8(7)11(16)17/h1-2,5-8H,3-4H2,(H,16,17)(H2,12,13,14,15).
What are the key properties of 6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-pyrazol-5-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 17026160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).