5-(2-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid

C12H17N3O4 — CID 69433699

IUPAC5-(2-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(CCC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c16-12(17)10-11(15(18)19)9(13-14-10)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,13,14)(H,16,17)
InChIKeyHCUHIHAPFKJNGF-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.53
Rot. Bonds5

About 5-(2-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid

5-(2-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid (PubChem CID 69433699) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 5-(2-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid
PubChem CID69433699
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name5-(2-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(CCC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c16-12(17)10-11(15(18)19)9(13-14-10)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,13,14)(H,16,17)
InChIKeyHCUHIHAPFKJNGF-UHFFFAOYSA-N
XLogP2.53
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(2-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-(2-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid (CID 69433699) is 5-(2-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid is O=C(O)c1n[nH]c(CCC2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 5-(2-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid?
The InChIKey is HCUHIHAPFKJNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c16-12(17)10-11(15(18)19)9(13-14-10)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,13,14)(H,16,17).
What are the key properties of 5-(2-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid?
5-(2-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 69433699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).