1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C15H12ClF3N4O — CID 135541419

IUPAC1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F
InChIInChI=1S/C15H12ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24)22-12)7-20-23(13)11-5-3-2-4-10(11)16/h2-5,7-8H,6H2,1H3,(H,21,22,24)/t8-/m1/s1
InChIKeyFFPXPXOAFQCNBS-MRVPVSSYSA-N
MW356.74 g/mol
LogP3.50
Rot. Bonds3

About 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135541419) has the molecular formula C15H12ClF3N4O and a molecular weight of 356.74 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135541419
Molecular FormulaC15H12ClF3N4O
Molecular Weight356.74 g/mol
Exact Mass356.07
IUPAC Name1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F
InChIInChI=1S/C15H12ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24)22-12)7-20-23(13)11-5-3-2-4-10(11)16/h2-5,7-8H,6H2,1H3,(H,21,22,24)/t8-/m1/s1
InChIKeyFFPXPXOAFQCNBS-MRVPVSSYSA-N
XLogP3.50
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.74
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-((1-(3-Chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)propanamide
CID 135398509
5-amino-1-(3-chlorophenyl)-1H-pyrazole-4-carboxamide
CID 2578228
1,5-dihydro-1-phenyl-4H-pyrazolo(3,4-d)pyrimidin-4-one
CID 135408735
BAY 73-6691 racemate
CID 135495130
6-methyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135401776
1-(4-fluorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135473046
1-(2-Chlorophenyl)-1,5-dihydro-6-((2S)-3,3,3-trifluoro-2-methylpropyl)-4H-pyrazolo(3,4-d)pyrimidin-4-one
CID 135566505
1-(3-chlorophenyl)-3-methyl-6-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135521595
Pyrazolo[3,4-d]pyrimidin-4(5H)-one, 5-allyl-6-methyl-1-phenyl-
CID 535047
1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 135465285
1-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 135399103
6-chloro-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135408780

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135541419) is 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F.
What is the InChIKey of 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FFPXPXOAFQCNBS-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H12ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24)22-12)7-20-23(13)11-5-3-2-4-10(11)16/h2-5,7-8H,6H2,1H3,(H,21,22,24)/t8-/m1/s1.
What are the key properties of 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 356.74 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135541419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).