2-methyl-4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

C12H14F3N3O4 — CID 146599797

IUPAC2-methyl-4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
SMILESCC1CC(n2cc([N+](=O)[O-])c(C(F)(F)F)n2)CCC1C(=O)O
InChIInChI=1S/C12H14F3N3O4/c1-6-4-7(2-3-8(6)11(19)20)17-5-9(18(21)22)10(16-17)12(13,14)15/h5-8H,2-4H2,1H3,(H,19,20)
InChIKeyRPAJFSUFBDXIRI-UHFFFAOYSA-N
MW321.26 g/mol
LogP2.87
Rot. Bonds3

About 2-methyl-4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid

2-methyl-4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 146599797) has the molecular formula C12H14F3N3O4 and a molecular weight of 321.26 g/mol. Its IUPAC name is 2-methyl-4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
PubChem CID146599797
Molecular FormulaC12H14F3N3O4
Molecular Weight321.26 g/mol
Exact Mass321.09
IUPAC Name2-methyl-4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
SMILESCC1CC(n2cc([N+](=O)[O-])c(C(F)(F)F)n2)CCC1C(=O)O
InChIInChI=1S/C12H14F3N3O4/c1-6-4-7(2-3-8(6)11(19)20)17-5-9(18(21)22)10(16-17)12(13,14)15/h5-8H,2-4H2,1H3,(H,19,20)
InChIKeyRPAJFSUFBDXIRI-UHFFFAOYSA-N
XLogP2.87
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 52.87
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 2-methyl-4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-methyl-4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 146599797) is 2-methyl-4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-methyl-4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is CC1CC(n2cc([N+](=O)[O-])c(C(F)(F)F)n2)CCC1C(=O)O.
What is the InChIKey of 2-methyl-4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is RPAJFSUFBDXIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O4/c1-6-4-7(2-3-8(6)11(19)20)17-5-9(18(21)22)10(16-17)12(13,14)15/h5-8H,2-4H2,1H3,(H,19,20).
What are the key properties of 2-methyl-4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?
2-methyl-4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 321.26 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146599797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).