(E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]prop-2-enoic acid

C8H7F3N2O2 — CID 155024370

IUPAC(E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]prop-2-enoic acid
SMILESCn1nc(/C=C/C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C8H7F3N2O2/c1-13-6(8(9,10)11)4-5(12-13)2-3-7(14)15/h2-4H,1H3,(H,14,15)/b3-2+
InChIKeyHKKBYKUMFRNJJV-NSCUHMNNSA-N
MW220.15 g/mol
LogP1.54
Rot. Bonds2

About (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]prop-2-enoic acid

(E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]prop-2-enoic acid (PubChem CID 155024370) has the molecular formula C8H7F3N2O2 and a molecular weight of 220.15 g/mol. Its IUPAC name is (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]prop-2-enoic acid
PubChem CID155024370
Molecular FormulaC8H7F3N2O2
Molecular Weight220.15 g/mol
Exact Mass220.05
IUPAC Name(E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]prop-2-enoic acid
SMILESCn1nc(/C=C/C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C8H7F3N2O2/c1-13-6(8(9,10)11)4-5(12-13)2-3-7(14)15/h2-4H,1H3,(H,14,15)/b3-2+
InChIKeyHKKBYKUMFRNJJV-NSCUHMNNSA-N
XLogP1.54
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 51.54
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 (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]prop-2-enoic acid (CID 155024370) is (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]prop-2-enoic acid is Cn1nc(/C=C/C(=O)O)cc1C(F)(F)F.
What is the InChIKey of (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]prop-2-enoic acid?
The InChIKey is HKKBYKUMFRNJJV-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H7F3N2O2/c1-13-6(8(9,10)11)4-5(12-13)2-3-7(14)15/h2-4H,1H3,(H,14,15)/b3-2+.
What are the key properties of (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]prop-2-enoic acid?
(E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]prop-2-enoic acid has a molecular weight of 220.15 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 155024370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).