(E)-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid

C9H9F3N2O2 — CID 19622874

IUPAC(E)-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(CC(F)(F)F)cc1/C=C/C(=O)O
InChIInChI=1S/C9H9F3N2O2/c1-6-7(2-3-8(15)16)4-14(13-6)5-9(10,11)12/h2-4H,5H2,1H3,(H,15,16)/b3-2+
InChIKeyKRNJIAARUCZIDG-NSCUHMNNSA-N
MW234.18 g/mol
LogP1.85
Rot. Bonds3

About (E)-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid

(E)-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid (PubChem CID 19622874) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is (E)-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid
PubChem CID19622874
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name(E)-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(CC(F)(F)F)cc1/C=C/C(=O)O
InChIInChI=1S/C9H9F3N2O2/c1-6-7(2-3-8(15)16)4-14(13-6)5-9(10,11)12/h2-4H,5H2,1H3,(H,15,16)/b3-2+
InChIKeyKRNJIAARUCZIDG-NSCUHMNNSA-N
XLogP1.85
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 ≤ 51.85
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-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid (CID 19622874) is (E)-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid is Cc1nn(CC(F)(F)F)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is KRNJIAARUCZIDG-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-6-7(2-3-8(15)16)4-14(13-6)5-9(10,11)12/h2-4H,5H2,1H3,(H,15,16)/b3-2+.
What are the key properties of (E)-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 234.18 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 19622874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).