(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-fluoroanilino)prop-2-en-1-one

C24H18FN3O — CID 127050137

IUPAC(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-fluoroanilino)prop-2-en-1-one
SMILESO=C(/C=C\Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C24H18FN3O/c25-19-11-13-20(14-12-19)26-16-15-23(29)22-17-28(21-9-5-2-6-10-21)27-24(22)18-7-3-1-4-8-18/h1-17,26H/b16-15-
InChIKeyKFRVRWSQDNDVJA-NXVVXOECSA-N
MW383.43 g/mol
LogP5.49
Rot. Bonds6

About (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-fluoroanilino)prop-2-en-1-one

(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-fluoroanilino)prop-2-en-1-one (PubChem CID 127050137) has the molecular formula C24H18FN3O and a molecular weight of 383.43 g/mol. Its IUPAC name is (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-fluoroanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-fluoroanilino)prop-2-en-1-one
PubChem CID127050137
Molecular FormulaC24H18FN3O
Molecular Weight383.43 g/mol
Exact Mass383.14
IUPAC Name(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-fluoroanilino)prop-2-en-1-one
SMILESO=C(/C=C\Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C24H18FN3O/c25-19-11-13-20(14-12-19)26-16-15-23(29)22-17-28(21-9-5-2-6-10-21)27-24(22)18-7-3-1-4-8-18/h1-17,26H/b16-15-
InChIKeyKFRVRWSQDNDVJA-NXVVXOECSA-N
XLogP5.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.43
LogP ≤ 55.49
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 (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-fluoroanilino)prop-2-en-1-one?
The IUPAC name of (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-fluoroanilino)prop-2-en-1-one (CID 127050137) is (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-fluoroanilino)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-fluoroanilino)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-fluoroanilino)prop-2-en-1-one is O=C(/C=C\Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-fluoroanilino)prop-2-en-1-one?
The InChIKey is KFRVRWSQDNDVJA-NXVVXOECSA-N. The full InChI is InChI=1S/C24H18FN3O/c25-19-11-13-20(14-12-19)26-16-15-23(29)22-17-28(21-9-5-2-6-10-21)27-24(22)18-7-3-1-4-8-18/h1-17,26H/b16-15-.
What are the key properties of (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-fluoroanilino)prop-2-en-1-one?
(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-fluoroanilino)prop-2-en-1-one has a molecular weight of 383.43 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-fluoroanilino)prop-2-en-1-one is sourced from PubChem (CID 127050137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).