3-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C25H22ClN5O2 — CID 135621015

IUPAC3-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(C2CC(=O)Nc3c2c(-c2ccc(Cl)cc2)nn3-c2nc(C)cc(C)n2)cc1
InChIInChI=1S/C25H22ClN5O2/c1-14-12-15(2)28-25(27-14)31-24-22(23(30-31)17-4-8-18(26)9-5-17)20(13-21(32)29-24)16-6-10-19(33-3)11-7-16/h4-12,20H,13H2,1-3H3,(H,29,32)
InChIKeySGJICBTXASMFQW-UHFFFAOYSA-N
MW459.94 g/mol
LogP5.08
Rot. Bonds4

About 3-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

3-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135621015) has the molecular formula C25H22ClN5O2 and a molecular weight of 459.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135621015
Molecular FormulaC25H22ClN5O2
Molecular Weight459.94 g/mol
Exact Mass459.15
IUPAC Name3-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(C2CC(=O)Nc3c2c(-c2ccc(Cl)cc2)nn3-c2nc(C)cc(C)n2)cc1
InChIInChI=1S/C25H22ClN5O2/c1-14-12-15(2)28-25(27-14)31-24-22(23(30-31)17-4-8-18(26)9-5-17)20(13-21(32)29-24)16-6-10-19(33-3)11-7-16/h4-12,20H,13H2,1-3H3,(H,29,32)
InChIKeySGJICBTXASMFQW-UHFFFAOYSA-N
XLogP5.08
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.94
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-bis(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135620987
1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135621016
3-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-4-thiophen-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135621033
1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893108
1-(4,6-dimethylpyrimidin-2-yl)-3,4-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135620978
4-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135621021
(4S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909863
(4R)-4-(4-methoxyphenyl)-1,3-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 1480140
1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893207
3-(4-chlorophenyl)-4-(4-methylphenyl)-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135620727
(4S)-3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909827
(4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methylphenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136920046

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 3-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135621015) is 3-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1ccc(C2CC(=O)Nc3c2c(-c2ccc(Cl)cc2)nn3-c2nc(C)cc(C)n2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is SGJICBTXASMFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2/c1-14-12-15(2)28-25(27-14)31-24-22(23(30-31)17-4-8-18(26)9-5-17)20(13-21(32)29-24)16-6-10-19(33-3)11-7-16/h4-12,20H,13H2,1-3H3,(H,29,32).
What are the key properties of 3-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
3-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 459.94 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135621015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).