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

C12H17N3O4 — CID 69433698

IUPAC5-(1-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid
SMILESCC(c1[nH]nc(C(=O)O)c1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C12H17N3O4/c1-7(8-5-3-2-4-6-8)9-11(15(18)19)10(12(16)17)14-13-9/h7-8H,2-6H2,1H3,(H,13,14)(H,16,17)
InChIKeyBIWCURNINMZHCF-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.70
Rot. Bonds4

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

5-(1-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid (PubChem CID 69433698) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 5-(1-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(1-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid
PubChem CID69433698
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name5-(1-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid
SMILESCC(c1[nH]nc(C(=O)O)c1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C12H17N3O4/c1-7(8-5-3-2-4-6-8)9-11(15(18)19)10(12(16)17)14-13-9/h7-8H,2-6H2,1H3,(H,13,14)(H,16,17)
InChIKeyBIWCURNINMZHCF-UHFFFAOYSA-N
XLogP2.70
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.70
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-(1-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid (CID 69433698) is 5-(1-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(1-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(1-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid is CC(c1[nH]nc(C(=O)O)c1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of 5-(1-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid?
The InChIKey is BIWCURNINMZHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7(8-5-3-2-4-6-8)9-11(15(18)19)10(12(16)17)14-13-9/h7-8H,2-6H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 5-(1-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid?
5-(1-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 69433698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).