(4S)-4-(3-chlorophenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C22H17ClN6O — CID 136916950

IUPAC(4S)-4-(3-chlorophenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2nncc(-c3ccccc3)n2)c2c1[C@H](c1cccc(Cl)c1)CC(=O)N2
InChIInChI=1S/C22H17ClN6O/c1-13-20-17(15-8-5-9-16(23)10-15)11-19(30)26-21(20)29(28-13)22-25-18(12-24-27-22)14-6-3-2-4-7-14/h2-10,12,17H,11H2,1H3,(H,26,30)/t17-/m0/s1
InChIKeyNLZWAAAGEATFMQ-KRWDZBQOSA-N
MW416.87 g/mol
LogP4.16
Rot. Bonds3

About (4S)-4-(3-chlorophenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-4-(3-chlorophenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136916950) has the molecular formula C22H17ClN6O and a molecular weight of 416.87 g/mol. Its IUPAC name is (4S)-4-(3-chlorophenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-(3-chlorophenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136916950
Molecular FormulaC22H17ClN6O
Molecular Weight416.87 g/mol
Exact Mass416.12
IUPAC Name(4S)-4-(3-chlorophenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2nncc(-c3ccccc3)n2)c2c1[C@H](c1cccc(Cl)c1)CC(=O)N2
InChIInChI=1S/C22H17ClN6O/c1-13-20-17(15-8-5-9-16(23)10-15)11-19(30)26-21(20)29(28-13)22-25-18(12-24-27-22)14-6-3-2-4-7-14/h2-10,12,17H,11H2,1H3,(H,26,30)/t17-/m0/s1
InChIKeyNLZWAAAGEATFMQ-KRWDZBQOSA-N
XLogP4.16
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135594732
(4S)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136882982
(4S)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-4-(3-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136917166
2-[3-[1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide
CID 135732976
(4S)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-3-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136916970
1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-3-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135594646
(4R)-4-(3-bromophenyl)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136917106
(4R)-4-(2,3-difluorophenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136916938
4-(4-fluorophenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135594774
(4R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-4-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136917016
(4S)-4-(4-hydroxyphenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136916697
(4S)-4-(4-methoxyphenyl)-1-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136916788

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-chlorophenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-4-(3-chlorophenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136916950) is (4S)-4-(3-chlorophenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-(3-chlorophenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-(3-chlorophenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2nncc(-c3ccccc3)n2)c2c1[C@H](c1cccc(Cl)c1)CC(=O)N2.
What is the InChIKey of (4S)-4-(3-chlorophenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is NLZWAAAGEATFMQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H17ClN6O/c1-13-20-17(15-8-5-9-16(23)10-15)11-19(30)26-21(20)29(28-13)22-25-18(12-24-27-22)14-6-3-2-4-7-14/h2-10,12,17H,11H2,1H3,(H,26,30)/t17-/m0/s1.
What are the key properties of (4S)-4-(3-chlorophenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-4-(3-chlorophenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 416.87 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-chlorophenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136916950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).