(4-bromophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone

C22H18BrClN6O — CID 108749560

IUPAC(4-bromophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H18BrClN6O/c23-16-6-4-15(5-7-16)22(31)29-10-8-28(9-11-29)20-19-13-27-30(21(19)26-14-25-20)18-3-1-2-17(24)12-18/h1-7,12-14H,8-11H2
InChIKeyPNIRUVNUIMDUQF-UHFFFAOYSA-N
MW497.78 g/mol
LogP4.19
Rot. Bonds3

About (4-bromophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone

(4-bromophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 108749560) has the molecular formula C22H18BrClN6O and a molecular weight of 497.78 g/mol. Its IUPAC name is (4-bromophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID108749560
Molecular FormulaC22H18BrClN6O
Molecular Weight497.78 g/mol
Exact Mass496.04
IUPAC Name(4-bromophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H18BrClN6O/c23-16-6-4-15(5-7-16)22(31)29-10-8-28(9-11-29)20-19-13-27-30(21(19)26-14-25-20)18-3-1-2-17(24)12-18/h1-7,12-14H,8-11H2
InChIKeyPNIRUVNUIMDUQF-UHFFFAOYSA-N
XLogP4.19
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.78
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 108749495
[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 108749460
(4-chloro-3-nitrophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 108749471
3-chloro-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 108771368
1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 108771341
4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N,N-diethylpiperazine-1-carboxamide
CID 108749515
1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 108749520
(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
(4-bromophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069932
4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carbothioamide
CID 108784423
3-[butyl(methyl)amino]-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 108749536
1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 108784404

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 108749560) is (4-bromophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone is O=C(c1ccc(Br)cc1)N1CCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)CC1.
What is the InChIKey of (4-bromophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is PNIRUVNUIMDUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClN6O/c23-16-6-4-15(5-7-16)22(31)29-10-8-28(9-11-29)20-19-13-27-30(21(19)26-14-25-20)18-3-1-2-17(24)12-18/h1-7,12-14H,8-11H2.
What are the key properties of (4-bromophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
(4-bromophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 497.78 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 108749560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).