(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide

C24H19FN4O — CID 2388477

IUPAC(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCc1ccccn1
InChIInChI=1S/C24H19FN4O/c25-20-12-9-18(10-13-20)24-19(17-29(28-24)22-7-2-1-3-8-22)11-14-23(30)27-16-21-6-4-5-15-26-21/h1-15,17H,16H2,(H,27,30)/b14-11+
InChIKeyXFWRMJFLRJTANF-SDNWHVSQSA-N
MW398.44 g/mol
LogP4.40
Rot. Bonds6

About (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide

(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 2388477) has the molecular formula C24H19FN4O and a molecular weight of 398.44 g/mol. Its IUPAC name is (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide
PubChem CID2388477
Molecular FormulaC24H19FN4O
Molecular Weight398.44 g/mol
Exact Mass398.15
IUPAC Name(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCc1ccccn1
InChIInChI=1S/C24H19FN4O/c25-20-12-9-18(10-13-20)24-19(17-29(28-24)22-7-2-1-3-8-22)11-14-23(30)27-16-21-6-4-5-15-26-21/h1-15,17H,16H2,(H,27,30)/b14-11+
InChIKeyXFWRMJFLRJTANF-SDNWHVSQSA-N
XLogP4.40
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.40
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-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 2388477) is (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCc1ccccn1.
What is the InChIKey of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide?
The InChIKey is XFWRMJFLRJTANF-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H19FN4O/c25-20-12-9-18(10-13-20)24-19(17-29(28-24)22-7-2-1-3-8-22)11-14-23(30)27-16-21-6-4-5-15-26-21/h1-15,17H,16H2,(H,27,30)/b14-11+.
What are the key properties of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide?
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 398.44 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 2388477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).