4-[4-acetyl-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

C14H17F3N2O3 — CID 134466256

IUPAC4-[4-acetyl-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCC(=O)c1cnn(C2CCC(C)(C(=O)O)CC2)c1C(F)(F)F
InChIInChI=1S/C14H17F3N2O3/c1-8(20)10-7-18-19(11(10)14(15,16)17)9-3-5-13(2,6-4-9)12(21)22/h7,9H,3-6H2,1-2H3,(H,21,22)
InChIKeyYJKFTLUQRFSPNQ-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.31
Rot. Bonds3

About 4-[4-acetyl-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid

4-[4-acetyl-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 134466256) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is 4-[4-acetyl-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-acetyl-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID134466256
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Name4-[4-acetyl-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCC(=O)c1cnn(C2CCC(C)(C(=O)O)CC2)c1C(F)(F)F
InChIInChI=1S/C14H17F3N2O3/c1-8(20)10-7-18-19(11(10)14(15,16)17)9-3-5-13(2,6-4-9)12(21)22/h7,9H,3-6H2,1-2H3,(H,21,22)
InChIKeyYJKFTLUQRFSPNQ-UHFFFAOYSA-N
XLogP3.31
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-acetyl-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-acetyl-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid (CID 134466256) is 4-[4-acetyl-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-acetyl-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-acetyl-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is CC(=O)c1cnn(C2CCC(C)(C(=O)O)CC2)c1C(F)(F)F.
What is the InChIKey of 4-[4-acetyl-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is YJKFTLUQRFSPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-8(20)10-7-18-19(11(10)14(15,16)17)9-3-5-13(2,6-4-9)12(21)22/h7,9H,3-6H2,1-2H3,(H,21,22).
What are the key properties of 4-[4-acetyl-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid?
4-[4-acetyl-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 318.30 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-acetyl-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 134466256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).