(E)-3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

C14H13FN2O2 — CID 69205590

IUPAC(E)-3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(-c2ccc(F)cc2)c1/C=C/C(=O)O
InChIInChI=1S/C14H13FN2O2/c1-9-12(7-8-13(18)19)14(17(2)16-9)10-3-5-11(15)6-4-10/h3-8H,1-2H3,(H,18,19)/b8-7+
InChIKeyOAUNEUMECBJJAU-BQYQJAHWSA-N
MW260.27 g/mol
LogP2.63
Rot. Bonds3

About (E)-3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

(E)-3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 69205590) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is (E)-3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID69205590
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name(E)-3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(-c2ccc(F)cc2)c1/C=C/C(=O)O
InChIInChI=1S/C14H13FN2O2/c1-9-12(7-8-13(18)19)14(17(2)16-9)10-3-5-11(15)6-4-10/h3-8H,1-2H3,(H,18,19)/b8-7+
InChIKeyOAUNEUMECBJJAU-BQYQJAHWSA-N
XLogP2.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.63
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-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 69205590) is (E)-3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(-c2ccc(F)cc2)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is OAUNEUMECBJJAU-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H13FN2O2/c1-9-12(7-8-13(18)19)14(17(2)16-9)10-3-5-11(15)6-4-10/h3-8H,1-2H3,(H,18,19)/b8-7+.
What are the key properties of (E)-3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 260.27 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 69205590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).