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

C22H18ClFN6O — CID 108749495

IUPAC[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H18ClFN6O/c23-16-4-2-6-18(12-16)30-21-19(13-27-30)20(25-14-26-21)28-7-9-29(10-8-28)22(31)15-3-1-5-17(24)11-15/h1-6,11-14H,7-10H2
InChIKeyYPNCTDPNTKONAQ-UHFFFAOYSA-N
MW436.88 g/mol
LogP3.57
Rot. Bonds3

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

[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 108749495) has the molecular formula C22H18ClFN6O and a molecular weight of 436.88 g/mol. Its IUPAC name is [4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
PubChem CID108749495
Molecular FormulaC22H18ClFN6O
Molecular Weight436.88 g/mol
Exact Mass436.12
IUPAC Name[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H18ClFN6O/c23-16-4-2-6-18(12-16)30-21-19(13-27-30)20(25-14-26-21)28-7-9-29(10-8-28)22(31)15-3-1-5-17(24)11-15/h1-6,11-14H,7-10H2
InChIKeyYPNCTDPNTKONAQ-UHFFFAOYSA-N
XLogP3.57
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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]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
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-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
(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-(azepan-1-yl)-1-(3-fluorophenyl)pyrazolo[5,4-d]pyrimidine
CID 110433696
4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carbothioamide
CID 108784423
(3-fluorophenyl)-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 110874220
3-[butyl(methyl)amino]-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 108749536

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone (CID 108749495) is [4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1CCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)CC1.
What is the InChIKey of [4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is YPNCTDPNTKONAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O/c23-16-4-2-6-18(12-16)30-21-19(13-27-30)20(25-14-26-21)28-7-9-29(10-8-28)22(31)15-3-1-5-17(24)11-15/h1-6,11-14H,7-10H2.
What are the key properties of [4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone?
[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 436.88 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 108749495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).