(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one

C27H24N4O — CID 42921863

IUPAC(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCCC1c1cccnc1
InChIInChI=1S/C27H24N4O/c32-26(30-18-8-14-25(30)22-11-7-17-28-19-22)16-15-23-20-31(24-12-5-2-6-13-24)29-27(23)21-9-3-1-4-10-21/h1-7,9-13,15-17,19-20,25H,8,14,18H2/b16-15+
InChIKeyIVTSEVKVEKGXDF-FOCLMDBBSA-N
MW420.52 g/mol
LogP5.31
Rot. Bonds5

About (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one

(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 42921863) has the molecular formula C27H24N4O and a molecular weight of 420.52 g/mol. Its IUPAC name is (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
PubChem CID42921863
Molecular FormulaC27H24N4O
Molecular Weight420.52 g/mol
Exact Mass420.20
IUPAC Name(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCCC1c1cccnc1
InChIInChI=1S/C27H24N4O/c32-26(30-18-8-14-25(30)22-11-7-17-28-19-22)16-15-23-20-31(24-12-5-2-6-13-24)29-27(23)21-9-3-1-4-10-21/h1-7,9-13,15-17,19-20,25H,8,14,18H2/b16-15+
InChIKeyIVTSEVKVEKGXDF-FOCLMDBBSA-N
XLogP5.31
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one with MolForge

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Related Compounds

(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 31716696
(E)-4-oxo-4-(2-pyridin-3-ylpyrrolidin-1-yl)but-2-enoic acid
CID 43578410
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854158
(E)-3-(4-fluorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 42923748
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 86881858
(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 55784205
N-cyclohexyl-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 4784426
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 55676240
3-(1,3-diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 44522290
1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 2876111
(E)-3-[4-(dimethylamino)phenyl]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]prop-2-en-1-one
CID 721304
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one
CID 5337368

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one (CID 42921863) is (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCCC1c1cccnc1.
What is the InChIKey of (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one?
The InChIKey is IVTSEVKVEKGXDF-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H24N4O/c32-26(30-18-8-14-25(30)22-11-7-17-28-19-22)16-15-23-20-31(24-12-5-2-6-13-24)29-27(23)21-9-3-1-4-10-21/h1-7,9-13,15-17,19-20,25H,8,14,18H2/b16-15+.
What are the key properties of (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one?
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 420.52 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-diphenylpyrazol-4-yl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 42921863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).