1-(cyclohexylmethyl)-4-nitropyrazole-3-carboxylic acid

C11H15N3O4 — CID 107345737

IUPAC1-(cyclohexylmethyl)-4-nitropyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(CC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c15-11(16)10-9(14(17)18)7-13(12-10)6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H,15,16)
InChIKeyJUUQABKZUMKLMX-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.07
Rot. Bonds4

About 1-(cyclohexylmethyl)-4-nitropyrazole-3-carboxylic acid

1-(cyclohexylmethyl)-4-nitropyrazole-3-carboxylic acid (PubChem CID 107345737) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-4-nitropyrazole-3-carboxylic acid
PubChem CID107345737
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name1-(cyclohexylmethyl)-4-nitropyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(CC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c15-11(16)10-9(14(17)18)7-13(12-10)6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H,15,16)
InChIKeyJUUQABKZUMKLMX-UHFFFAOYSA-N
XLogP2.07
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(cyclohexylmethyl)-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-(cyclohexylmethyl)-4-nitropyrazole-3-carboxylic acid (CID 107345737) is 1-(cyclohexylmethyl)-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(cyclohexylmethyl)-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-(cyclohexylmethyl)-4-nitropyrazole-3-carboxylic acid is O=C(O)c1nn(CC2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(cyclohexylmethyl)-4-nitropyrazole-3-carboxylic acid?
The InChIKey is JUUQABKZUMKLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c15-11(16)10-9(14(17)18)7-13(12-10)6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H,15,16).
What are the key properties of 1-(cyclohexylmethyl)-4-nitropyrazole-3-carboxylic acid?
1-(cyclohexylmethyl)-4-nitropyrazole-3-carboxylic acid has a molecular weight of 253.26 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 107345737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).