3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid

C9H9F3N2O2 — CID 76975032

IUPAC3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O2/c1-6(4-8(15)16)5-14-3-2-7(13-14)9(10,11)12/h2-4H,5H2,1H3,(H,15,16)
InChIKeyHHAQSBKBFVOSGA-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.93
Rot. Bonds3

About 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid

3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid (PubChem CID 76975032) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid
PubChem CID76975032
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O2/c1-6(4-8(15)16)5-14-3-2-7(13-14)9(10,11)12/h2-4H,5H2,1H3,(H,15,16)
InChIKeyHHAQSBKBFVOSGA-UHFFFAOYSA-N
XLogP1.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid (CID 76975032) is 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid is CC(=CC(=O)O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid?
The InChIKey is HHAQSBKBFVOSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-6(4-8(15)16)5-14-3-2-7(13-14)9(10,11)12/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid?
3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid has a molecular weight of 234.18 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid is sourced from PubChem (CID 76975032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).