(E)-3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C24H20Cl2N6O — CID 108771347

IUPAC(E)-3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H20Cl2N6O/c25-18-7-4-17(5-8-18)6-9-22(33)30-10-12-31(13-11-30)23-21-15-29-32(24(21)28-16-27-23)20-3-1-2-19(26)14-20/h1-9,14-16H,10-13H2/b9-6+
InChIKeyKLPHLYYUBWGANZ-RMKNXTFCSA-N
MW479.37 g/mol
LogP4.48
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 108771347) has the molecular formula C24H20Cl2N6O and a molecular weight of 479.37 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID108771347
Molecular FormulaC24H20Cl2N6O
Molecular Weight479.37 g/mol
Exact Mass478.11
IUPAC Name(E)-3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H20Cl2N6O/c25-18-7-4-17(5-8-18)6-9-22(33)30-10-12-31(13-11-30)23-21-15-29-32(24(21)28-16-27-23)20-3-1-2-19(26)14-20/h1-9,14-16H,10-13H2/b9-6+
InChIKeyKLPHLYYUBWGANZ-RMKNXTFCSA-N
XLogP4.48
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 108771341
3-chloro-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 108771368
[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 108749460
(4-bromophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 108749560
4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N,N-diethylpiperazine-1-carboxamide
CID 108749515
[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 108749495
1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 108784404
4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carbothioamide
CID 108784423
1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 108749520
3-[butyl(methyl)amino]-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 108749536
(4-chloro-3-nitrophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 108749471
1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108771366

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 108771347) is (E)-3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)CC1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KLPHLYYUBWGANZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H20Cl2N6O/c25-18-7-4-17(5-8-18)6-9-22(33)30-10-12-31(13-11-30)23-21-15-29-32(24(21)28-16-27-23)20-3-1-2-19(26)14-20/h1-9,14-16H,10-13H2/b9-6+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 479.37 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 108771347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).