(E)-3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid

C14H11F3N2O2 — CID 82528031

IUPAC(E)-3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)cnn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C14H11F3N2O2/c1-9-10(6-7-13(20)21)8-18-19(9)12-5-3-2-4-11(12)14(15,16)17/h2-8H,1H3,(H,20,21)/b7-6+
InChIKeyKEDAVMGKMYGDTD-VOTSOKGWSA-N
MW296.25 g/mol
LogP3.30
Rot. Bonds3

About (E)-3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid

(E)-3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid (PubChem CID 82528031) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is (E)-3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid
PubChem CID82528031
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name(E)-3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)cnn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C14H11F3N2O2/c1-9-10(6-7-13(20)21)8-18-19(9)12-5-3-2-4-11(12)14(15,16)17/h2-8H,1H3,(H,20,21)/b7-6+
InChIKeyKEDAVMGKMYGDTD-VOTSOKGWSA-N
XLogP3.30
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 53.30
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-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid (CID 82528031) is (E)-3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid is Cc1c(/C=C/C(=O)O)cnn1-c1ccccc1C(F)(F)F.
What is the InChIKey of (E)-3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is KEDAVMGKMYGDTD-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c1-9-10(6-7-13(20)21)8-18-19(9)12-5-3-2-4-11(12)14(15,16)17/h2-8H,1H3,(H,20,21)/b7-6+.
What are the key properties of (E)-3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 296.25 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 82528031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).