4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoic acid

C9H9F3N2O2 — CID 170483879

IUPAC4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoic acid
SMILESCc1[nH]nc(C(F)(F)F)c1C=CCC(=O)O
InChIInChI=1S/C9H9F3N2O2/c1-5-6(3-2-4-7(15)16)8(14-13-5)9(10,11)12/h2-3H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyLBBVYWGCIXNUHM-UHFFFAOYSA-N
MW234.18 g/mol
LogP2.22
Rot. Bonds3

About 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoic acid

4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoic acid (PubChem CID 170483879) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoic acid.

Molecular Properties

Compound Name4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoic acid
PubChem CID170483879
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoic acid
SMILESCc1[nH]nc(C(F)(F)F)c1C=CCC(=O)O
InChIInChI=1S/C9H9F3N2O2/c1-5-6(3-2-4-7(15)16)8(14-13-5)9(10,11)12/h2-3H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyLBBVYWGCIXNUHM-UHFFFAOYSA-N
XLogP2.22
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoic 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-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoic acid?
The IUPAC name of 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoic acid (CID 170483879) is 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoic acid.
What is the SMILES notation for 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoic acid?
The canonical SMILES for 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoic acid is Cc1[nH]nc(C(F)(F)F)c1C=CCC(=O)O.
What is the InChIKey of 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoic acid?
The InChIKey is LBBVYWGCIXNUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-5-6(3-2-4-7(15)16)8(14-13-5)9(10,11)12/h2-3H,4H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoic acid?
4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoic acid has a molecular weight of 234.18 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoic acid is sourced from PubChem (CID 170483879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).