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

C12H15F3N2O2 — CID 63075321

IUPAC4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(n2ccc(C(F)(F)F)n2)C1
InChIInChI=1S/C12H15F3N2O2/c1-7-2-3-8(11(18)19)9(6-7)17-5-4-10(16-17)12(13,14)15/h4-5,7-9H,2-3,6H2,1H3,(H,18,19)
InChIKeyDBKZJTUHNFCHMR-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.96
Rot. Bonds2

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

4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 63075321) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
PubChem CID63075321
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(n2ccc(C(F)(F)F)n2)C1
InChIInChI=1S/C12H15F3N2O2/c1-7-2-3-8(11(18)19)9(6-7)17-5-4-10(16-17)12(13,14)15/h4-5,7-9H,2-3,6H2,1H3,(H,18,19)
InChIKeyDBKZJTUHNFCHMR-UHFFFAOYSA-N
XLogP2.96
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 63075321) is 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)C(n2ccc(C(F)(F)F)n2)C1.
What is the InChIKey of 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is DBKZJTUHNFCHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-7-2-3-8(11(18)19)9(6-7)17-5-4-10(16-17)12(13,14)15/h4-5,7-9H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid?
4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 276.26 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63075321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).