6-[(1,3-dimethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C13H17N3O3 — CID 19620255

IUPAC6-[(1,3-dimethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1nn(C)cc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C13H17N3O3/c1-8-11(7-16(2)15-8)14-12(17)9-5-3-4-6-10(9)13(18)19/h3-4,7,9-10H,5-6H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyGTTGNECJQOFKFG-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.33
Rot. Bonds3

About 6-[(1,3-dimethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(1,3-dimethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 19620255) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 6-[(1,3-dimethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(1,3-dimethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID19620255
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name6-[(1,3-dimethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1nn(C)cc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C13H17N3O3/c1-8-11(7-16(2)15-8)14-12(17)9-5-3-4-6-10(9)13(18)19/h3-4,7,9-10H,5-6H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyGTTGNECJQOFKFG-UHFFFAOYSA-N
XLogP1.33
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1,3-dimethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(1,3-dimethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 19620255) is 6-[(1,3-dimethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(1,3-dimethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(1,3-dimethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1nn(C)cc1NC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[(1,3-dimethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GTTGNECJQOFKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8-11(7-16(2)15-8)14-12(17)9-5-3-4-6-10(9)13(18)19/h3-4,7,9-10H,5-6H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 6-[(1,3-dimethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(1,3-dimethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,3-dimethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 19620255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).