5-cyclohexyl-4-nitro-1H-pyrazole-3-carboxylic acid

C10H13N3O4 — CID 141040894

IUPAC5-cyclohexyl-4-nitro-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(C2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O4/c14-10(15)8-9(13(16)17)7(11-12-8)6-4-2-1-3-5-6/h6H,1-5H2,(H,11,12)(H,14,15)
InChIKeyLEFIAQOYQOFEKL-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.06
Rot. Bonds3

About 5-cyclohexyl-4-nitro-1H-pyrazole-3-carboxylic acid

5-cyclohexyl-4-nitro-1H-pyrazole-3-carboxylic acid (PubChem CID 141040894) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 5-cyclohexyl-4-nitro-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-cyclohexyl-4-nitro-1H-pyrazole-3-carboxylic acid
PubChem CID141040894
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name5-cyclohexyl-4-nitro-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(C2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O4/c14-10(15)8-9(13(16)17)7(11-12-8)6-4-2-1-3-5-6/h6H,1-5H2,(H,11,12)(H,14,15)
InChIKeyLEFIAQOYQOFEKL-UHFFFAOYSA-N
XLogP2.06
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.06
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-cyclohexyl-4-nitro-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-cyclohexyl-4-nitro-1H-pyrazole-3-carboxylic acid (CID 141040894) is 5-cyclohexyl-4-nitro-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-cyclohexyl-4-nitro-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-cyclohexyl-4-nitro-1H-pyrazole-3-carboxylic acid is O=C(O)c1n[nH]c(C2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 5-cyclohexyl-4-nitro-1H-pyrazole-3-carboxylic acid?
The InChIKey is LEFIAQOYQOFEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c14-10(15)8-9(13(16)17)7(11-12-8)6-4-2-1-3-5-6/h6H,1-5H2,(H,11,12)(H,14,15).
What are the key properties of 5-cyclohexyl-4-nitro-1H-pyrazole-3-carboxylic acid?
5-cyclohexyl-4-nitro-1H-pyrazole-3-carboxylic acid has a molecular weight of 239.23 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-4-nitro-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 141040894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).