3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexanoic acid

C12H14F6N2O2 — CID 83957759

IUPAC3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexanoic acid
SMILESCCCC(CC(=O)O)c1c(C(F)(F)F)nn(C)c1C(F)(F)F
InChIInChI=1S/C12H14F6N2O2/c1-3-4-6(5-7(21)22)8-9(11(13,14)15)19-20(2)10(8)12(16,17)18/h6H,3-5H2,1-2H3,(H,21,22)
InChIKeyFVSUUANCBCPMDN-UHFFFAOYSA-N
MW332.24 g/mol
LogP3.82
Rot. Bonds5

About 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexanoic acid

3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexanoic acid (PubChem CID 83957759) has the molecular formula C12H14F6N2O2 and a molecular weight of 332.24 g/mol. Its IUPAC name is 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexanoic acid.

Molecular Properties

Compound Name3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexanoic acid
PubChem CID83957759
Molecular FormulaC12H14F6N2O2
Molecular Weight332.24 g/mol
Exact Mass332.10
IUPAC Name3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexanoic acid
SMILESCCCC(CC(=O)O)c1c(C(F)(F)F)nn(C)c1C(F)(F)F
InChIInChI=1S/C12H14F6N2O2/c1-3-4-6(5-7(21)22)8-9(11(13,14)15)19-20(2)10(8)12(16,17)18/h6H,3-5H2,1-2H3,(H,21,22)
InChIKeyFVSUUANCBCPMDN-UHFFFAOYSA-N
XLogP3.82
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoic acid
CID 3157816
3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 1084875
2-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanoic acid
CID 23005992
3-[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrazol-1-yl]propanoic acid
CID 25323871
3-[1-(ethoxymethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-2-methylpropanoic acid
CID 121553718
Methyl 2,3-dibromo-3-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]propanoate
CID 22380986
5-[3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]pentanoic acid
CID 66874623
2-[1,5-Diethyl-3-(trifluoromethyl)pyrazol-4-yl]acetic acid
CID 91594510
2-[1-Methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid
CID 168180963
3-(3,5-diethyl-1-methyl-1H-pyrazol-4-yl)propanoic acid
CID 50987850
4,4,4-trifluoro-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)butanoic acid
CID 63154984
(1,1,1-Trifluoro-3,3-dimethylbutan-2-yl) 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 71909727

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexanoic acid?
The IUPAC name of 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexanoic acid (CID 83957759) is 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexanoic acid.
What is the SMILES notation for 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexanoic acid?
The canonical SMILES for 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexanoic acid is CCCC(CC(=O)O)c1c(C(F)(F)F)nn(C)c1C(F)(F)F.
What is the InChIKey of 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexanoic acid?
The InChIKey is FVSUUANCBCPMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6N2O2/c1-3-4-6(5-7(21)22)8-9(11(13,14)15)19-20(2)10(8)12(16,17)18/h6H,3-5H2,1-2H3,(H,21,22).
What are the key properties of 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexanoic acid?
3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexanoic acid has a molecular weight of 332.24 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]hexanoic acid is sourced from PubChem (CID 83957759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).