4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid

C12H15F2N3O4 — CID 146599184

IUPAC4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CC(n2cc([N+](=O)[O-])c(C(F)F)n2)CCC1C(=O)O
InChIInChI=1S/C12H15F2N3O4/c1-6-4-7(2-3-8(6)12(18)19)16-5-9(17(20)21)10(15-16)11(13)14/h5-8,11H,2-4H2,1H3,(H,18,19)
InChIKeyCJFCSRQCANNMTI-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.79
Rot. Bonds4

About 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid

4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 146599184) has the molecular formula C12H15F2N3O4 and a molecular weight of 303.27 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid
PubChem CID146599184
Molecular FormulaC12H15F2N3O4
Molecular Weight303.27 g/mol
Exact Mass303.10
IUPAC Name4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CC(n2cc([N+](=O)[O-])c(C(F)F)n2)CCC1C(=O)O
InChIInChI=1S/C12H15F2N3O4/c1-6-4-7(2-3-8(6)12(18)19)16-5-9(17(20)21)10(15-16)11(13)14/h5-8,11H,2-4H2,1H3,(H,18,19)
InChIKeyCJFCSRQCANNMTI-UHFFFAOYSA-N
XLogP2.79
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.79
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 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid (CID 146599184) is 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid is CC1CC(n2cc([N+](=O)[O-])c(C(F)F)n2)CCC1C(=O)O.
What is the InChIKey of 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is CJFCSRQCANNMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O4/c1-6-4-7(2-3-8(6)12(18)19)16-5-9(17(20)21)10(15-16)11(13)14/h5-8,11H,2-4H2,1H3,(H,18,19).
What are the key properties of 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid?
4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 303.27 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-4-nitropyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 146599184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).