(E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoic acid

C15H12FN3O2 — CID 2473216

IUPAC(E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoic acid
SMILESN#CCCn1cc(/C=C/C(=O)O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H12FN3O2/c16-13-5-2-11(3-6-13)15-12(4-7-14(20)21)10-19(18-15)9-1-8-17/h2-7,10H,1,9H2,(H,20,21)/b7-4+
InChIKeyFRAWTRBOHBKISQ-QPJJXVBHSA-N
MW285.28 g/mol
LogP2.70
Rot. Bonds5

About (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoic acid

(E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoic acid (PubChem CID 2473216) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoic acid
PubChem CID2473216
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name(E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoic acid
SMILESN#CCCn1cc(/C=C/C(=O)O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H12FN3O2/c16-13-5-2-11(3-6-13)15-12(4-7-14(20)21)10-19(18-15)9-1-8-17/h2-7,10H,1,9H2,(H,20,21)/b7-4+
InChIKeyFRAWTRBOHBKISQ-QPJJXVBHSA-N
XLogP2.70
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoic acid (CID 2473216) is (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoic acid is N#CCCn1cc(/C=C/C(=O)O)c(-c2ccc(F)cc2)n1.
What is the InChIKey of (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is FRAWTRBOHBKISQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H12FN3O2/c16-13-5-2-11(3-6-13)15-12(4-7-14(20)21)10-19(18-15)9-1-8-17/h2-7,10H,1,9H2,(H,20,21)/b7-4+.
What are the key properties of (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 285.28 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 2473216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).