(E)-1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one

C31H35N5O — CID 164619111

IUPAC(E)-1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
SMILESCN1CCN(c2ccc(C3=NN(C(=O)/C=C/c4ccccc4)C(c4ccc(N(C)C)cc4)C3)cc2)CC1
InChIInChI=1S/C31H35N5O/c1-33(2)27-14-12-26(13-15-27)30-23-29(32-36(30)31(37)18-9-24-7-5-4-6-8-24)25-10-16-28(17-11-25)35-21-19-34(3)20-22-35/h4-18,30H,19-23H2,1-3H3/b18-9+
InChIKeyYAIVBHFWQGALIQ-GIJQJNRQSA-N
MW493.66 g/mol
LogP4.90
Rot. Bonds6

About (E)-1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one

(E)-1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 164619111) has the molecular formula C31H35N5O and a molecular weight of 493.66 g/mol. Its IUPAC name is (E)-1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
PubChem CID164619111
Molecular FormulaC31H35N5O
Molecular Weight493.66 g/mol
Exact Mass493.28
IUPAC Name(E)-1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
SMILESCN1CCN(c2ccc(C3=NN(C(=O)/C=C/c4ccccc4)C(c4ccc(N(C)C)cc4)C3)cc2)CC1
InChIInChI=1S/C31H35N5O/c1-33(2)27-14-12-26(13-15-27)30-23-29(32-36(30)31(37)18-9-24-7-5-4-6-8-24)25-10-16-28(17-11-25)35-21-19-34(3)20-22-35/h4-18,30H,19-23H2,1-3H3/b18-9+
InChIKeyYAIVBHFWQGALIQ-GIJQJNRQSA-N
XLogP4.90
TPSA42.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 3292253
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6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-2-phenylpyridazin-3-one
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2-(4-fluorophenyl)-6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]pyridazin-3-one
CID 44540072
3H-Pyrazol-3-one, 4-[[4-(dimethylamino)phenyl]methylene]-2,4-dihydro-5-methyl-2-phenyl-
CID 5472494
2-methyl-4-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-1(2H)-phthalazinone
CID 1074697
2-{2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl}-6-(4-methylphenyl)pyridazin-3(2H)-one
CID 3245318
6-(4-methylphenyl)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pyridazin-3(2H)-one
CID 3550186
2-Benzyl-4-(4-dimethylamino-benzylidene)-5-methyl-2,4-dihydro-pyrazol-3-one
CID 5404921
CID 6372735
CID 6372735
(4Z)-5-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]-phenylmethylidene]-2-phenylpyrazol-3-one
CID 10646595
2-(2-(4-phenylpiperazin-1-yl)ethyl)-4-p-tolylphthalazin-1(2H)-one
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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one (CID 164619111) is (E)-1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one is CN1CCN(c2ccc(C3=NN(C(=O)/C=C/c4ccccc4)C(c4ccc(N(C)C)cc4)C3)cc2)CC1.
What is the InChIKey of (E)-1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one?
The InChIKey is YAIVBHFWQGALIQ-GIJQJNRQSA-N. The full InChI is InChI=1S/C31H35N5O/c1-33(2)27-14-12-26(13-15-27)30-23-29(32-36(30)31(37)18-9-24-7-5-4-6-8-24)25-10-16-28(17-11-25)35-21-19-34(3)20-22-35/h4-18,30H,19-23H2,1-3H3/b18-9+.
What are the key properties of (E)-1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one?
(E)-1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 493.66 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[4-(dimethylamino)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 164619111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).