1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one

C29H21N3O — CID 2876111

IUPAC1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccnc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H21N3O/c33-28(24-15-13-23(14-16-24)22-8-3-1-4-9-22)18-17-26-21-32(27-11-5-2-6-12-27)31-29(26)25-10-7-19-30-20-25/h1-21H
InChIKeyBXXIGSAQVWQYRB-UHFFFAOYSA-N
MW427.51 g/mol
LogP6.50
Rot. Bonds6

About 1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one

1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 2876111) has the molecular formula C29H21N3O and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
PubChem CID2876111
Molecular FormulaC29H21N3O
Molecular Weight427.51 g/mol
Exact Mass427.17
IUPAC Name1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccnc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H21N3O/c33-28(24-15-13-23(14-16-24)22-8-3-1-4-9-22)18-17-26-21-32(27-11-5-2-6-12-27)31-29(26)25-10-7-19-30-20-25/h1-21H
InChIKeyBXXIGSAQVWQYRB-UHFFFAOYSA-N
XLogP6.50
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-diphenylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854158
(E)-1-(3-hydroxyphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 9448234
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one
CID 5337368
(E)-1-(4-methylphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
CID 18228455
(E)-N-tert-butyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 78777734
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543200
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-pyridin-3-ylprop-2-enamide
CID 26592504
(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 118734043
(E)-N'-methyl-N'-phenyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enehydrazide
CID 9479636
(E)-N-(benzimidazol-1-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 34326933
1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 2901779

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one (CID 2876111) is 1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one is O=C(C=Cc1cn(-c2ccccc2)nc1-c1cccnc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is BXXIGSAQVWQYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O/c33-28(24-15-13-23(14-16-24)22-8-3-1-4-9-22)18-17-26-21-32(27-11-5-2-6-12-27)31-29(26)25-10-7-19-30-20-25/h1-21H.
What are the key properties of 1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one?
1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 427.51 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 2876111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).