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

C24H20N6O4 — CID 136917099

IUPAC(4S)-4-(1,3-benzodioxol-5-yl)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cccc(-c2cnnc(-n3nc(C)c4c3NC(=O)C[C@H]4c3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C24H20N6O4/c1-13-22-17(14-6-7-19-20(9-14)34-12-33-19)10-21(31)27-23(22)30(29-13)24-26-18(11-25-28-24)15-4-3-5-16(8-15)32-2/h3-9,11,17H,10,12H2,1-2H3,(H,27,31)/t17-/m0/s1
InChIKeyFITWYIMPUOKKOL-KRWDZBQOSA-N
MW456.46 g/mol
LogP3.24
Rot. Bonds4

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

(4S)-4-(1,3-benzodioxol-5-yl)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136917099) has the molecular formula C24H20N6O4 and a molecular weight of 456.46 g/mol. Its IUPAC name is (4S)-4-(1,3-benzodioxol-5-yl)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-(1,3-benzodioxol-5-yl)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136917099
Molecular FormulaC24H20N6O4
Molecular Weight456.46 g/mol
Exact Mass456.15
IUPAC Name(4S)-4-(1,3-benzodioxol-5-yl)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cccc(-c2cnnc(-n3nc(C)c4c3NC(=O)C[C@H]4c3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C24H20N6O4/c1-13-22-17(14-6-7-19-20(9-14)34-12-33-19)10-21(31)27-23(22)30(29-13)24-26-18(11-25-28-24)15-4-3-5-16(8-15)32-2/h3-9,11,17H,10,12H2,1-2H3,(H,27,31)/t17-/m0/s1
InChIKeyFITWYIMPUOKKOL-KRWDZBQOSA-N
XLogP3.24
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4S)-4-(1,3-benzodioxol-5-yl)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one with MolForge

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Related Compounds

(4S)-4-(1,3-benzodioxol-5-yl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136917200
(4R)-4-(1,3-benzodioxol-5-yl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136917201
(4S)-4-(4-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 136917109
1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-3-methyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135594706
(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
4-(3-ethoxy-4-hydroxyphenyl)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135594694
(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
(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
(4R)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136917072
methyl 4-[(4R)-1-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate
CID 136916847
(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)-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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136917099) is (4S)-4-(1,3-benzodioxol-5-yl)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-(1,3-benzodioxol-5-yl)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-(1,3-benzodioxol-5-yl)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1cccc(-c2cnnc(-n3nc(C)c4c3NC(=O)C[C@H]4c3ccc4c(c3)OCO4)n2)c1.
What is the InChIKey of (4S)-4-(1,3-benzodioxol-5-yl)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is FITWYIMPUOKKOL-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H20N6O4/c1-13-22-17(14-6-7-19-20(9-14)34-12-33-19)10-21(31)27-23(22)30(29-13)24-26-18(11-25-28-24)15-4-3-5-16(8-15)32-2/h3-9,11,17H,10,12H2,1-2H3,(H,27,31)/t17-/m0/s1.
What are the key properties of (4S)-4-(1,3-benzodioxol-5-yl)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-4-(1,3-benzodioxol-5-yl)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 456.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,3-benzodioxol-5-yl)-1-[5-(3-methoxyphenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136917099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).