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

C11H13F3N2O2 — CID 174049568

IUPAC2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]prop-2-enoic acid
SMILESCC(=Cc1cc(C(F)(F)F)nn1C(C)C)C(=O)O
InChIInChI=1S/C11H13F3N2O2/c1-6(2)16-8(4-7(3)10(17)18)5-9(15-16)11(12,13)14/h4-6H,1-3H3,(H,17,18)
InChIKeySZTGVGSLYJDJDQ-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.97
Rot. Bonds3

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

2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]prop-2-enoic acid (PubChem CID 174049568) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]prop-2-enoic acid
PubChem CID174049568
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]prop-2-enoic acid
SMILESCC(=Cc1cc(C(F)(F)F)nn1C(C)C)C(=O)O
InChIInChI=1S/C11H13F3N2O2/c1-6(2)16-8(4-7(3)10(17)18)5-9(15-16)11(12,13)14/h4-6H,1-3H3,(H,17,18)
InChIKeySZTGVGSLYJDJDQ-UHFFFAOYSA-N
XLogP2.97
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.97
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 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]prop-2-enoic acid?
The IUPAC name of 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]prop-2-enoic acid (CID 174049568) is 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]prop-2-enoic acid is CC(=Cc1cc(C(F)(F)F)nn1C(C)C)C(=O)O.
What is the InChIKey of 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]prop-2-enoic acid?
The InChIKey is SZTGVGSLYJDJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-6(2)16-8(4-7(3)10(17)18)5-9(15-16)11(12,13)14/h4-6H,1-3H3,(H,17,18).
What are the key properties of 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]prop-2-enoic acid?
2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]prop-2-enoic acid has a molecular weight of 262.23 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 174049568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).