4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid

C9H11F3N2O2 — CID 86208018

IUPAC4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCc1cn(CCCC(=O)O)nc1C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-6-5-14(4-2-3-7(15)16)13-8(6)9(10,11)12/h5H,2-4H2,1H3,(H,15,16)
InChIKeyIKSOTMWHPNTJRU-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.08
Rot. Bonds4

About 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid

4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (PubChem CID 86208018) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
PubChem CID86208018
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCc1cn(CCCC(=O)O)nc1C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-6-5-14(4-2-3-7(15)16)13-8(6)9(10,11)12/h5H,2-4H2,1H3,(H,15,16)
InChIKeyIKSOTMWHPNTJRU-UHFFFAOYSA-N
XLogP2.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The IUPAC name of 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (CID 86208018) is 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is Cc1cn(CCCC(=O)O)nc1C(F)(F)F.
What is the InChIKey of 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The InChIKey is IKSOTMWHPNTJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-6-5-14(4-2-3-7(15)16)13-8(6)9(10,11)12/h5H,2-4H2,1H3,(H,15,16).
What are the key properties of 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid has a molecular weight of 236.19 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 86208018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).