(E)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid

C10H11F3N2O2 — CID 19622871

IUPAC(E)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1/C=C/C(=O)O
InChIInChI=1S/C10H11F3N2O2/c1-6-8(3-4-9(16)17)7(2)15(14-6)5-10(11,12)13/h3-4H,5H2,1-2H3,(H,16,17)/b4-3+
InChIKeyXZCYTROFDVXCJV-ONEGZZNKSA-N
MW248.20 g/mol
LogP2.16
Rot. Bonds3

About (E)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid

(E)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid (PubChem CID 19622871) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is (E)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid
PubChem CID19622871
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Name(E)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1/C=C/C(=O)O
InChIInChI=1S/C10H11F3N2O2/c1-6-8(3-4-9(16)17)7(2)15(14-6)5-10(11,12)13/h3-4H,5H2,1-2H3,(H,16,17)/b4-3+
InChIKeyXZCYTROFDVXCJV-ONEGZZNKSA-N
XLogP2.16
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.16
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-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid (CID 19622871) is (E)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid is Cc1nn(CC(F)(F)F)c(C)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is XZCYTROFDVXCJV-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c1-6-8(3-4-9(16)17)7(2)15(14-6)5-10(11,12)13/h3-4H,5H2,1-2H3,(H,16,17)/b4-3+.
What are the key properties of (E)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 248.20 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 19622871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).