1-benzyl-6-(3-hydroxybenzoyl)-2-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one

C27H25N3O4 — CID 134810113

IUPAC1-benzyl-6-(3-hydroxybenzoyl)-2-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one
SMILESCOc1ccc(-n2c(=O)c3c(n2Cc2ccccc2)CN(C(=O)c2cccc(O)c2)CC3)cc1
InChIInChI=1S/C27H25N3O4/c1-34-23-12-10-21(11-13-23)30-27(33)24-14-15-28(26(32)20-8-5-9-22(31)16-20)18-25(24)29(30)17-19-6-3-2-4-7-19/h2-13,16,31H,14-15,17-18H2,1H3
InChIKeyHYFCHXKLPLRBGJ-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.60
Rot. Bonds5

About 1-benzyl-6-(3-hydroxybenzoyl)-2-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one

1-benzyl-6-(3-hydroxybenzoyl)-2-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one (PubChem CID 134810113) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 1-benzyl-6-(3-hydroxybenzoyl)-2-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name1-benzyl-6-(3-hydroxybenzoyl)-2-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one
PubChem CID134810113
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name1-benzyl-6-(3-hydroxybenzoyl)-2-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one
SMILESCOc1ccc(-n2c(=O)c3c(n2Cc2ccccc2)CN(C(=O)c2cccc(O)c2)CC3)cc1
InChIInChI=1S/C27H25N3O4/c1-34-23-12-10-21(11-13-23)30-27(33)24-14-15-28(26(32)20-8-5-9-22(31)16-20)18-25(24)29(30)17-19-6-3-2-4-7-19/h2-13,16,31H,14-15,17-18H2,1H3
InChIKeyHYFCHXKLPLRBGJ-UHFFFAOYSA-N
XLogP3.60
TPSA76.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-hydroxybenzoyl)-2-phenyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one
CID 134810235
3-(1-benzyl-3-oxo-2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl)benzonitrile
CID 134810348
1-benzyl-4-(4-methoxybenzoyl)piperazin-2-one
CID 145164386
2-benzyl-1-[(4-methoxyphenyl)methyl]-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one
CID 134810351
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
4-[(4-methoxyphenyl)methyl]-1-(naphthalene-1-carbonyl)-1,4-diazepan-5-one
CID 26346067
1-[4-(3-hydroxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 108534759
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
3-hydroxy-N-[1-(3-methoxybenzoyl)piperidin-4-yl]benzamide
CID 108558264
1-(4-benzyl-2-pyridinyl)-7-(4-bromo-3-chlorobenzoyl)-2-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-one
CID 155302490
5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[1-[(4-methoxyphenyl)methyl]-3-(methylamino)indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 167093232
(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-(3-hydroxybenzoyl)-2-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one?
The IUPAC name of 1-benzyl-6-(3-hydroxybenzoyl)-2-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one (CID 134810113) is 1-benzyl-6-(3-hydroxybenzoyl)-2-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 1-benzyl-6-(3-hydroxybenzoyl)-2-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one?
The canonical SMILES for 1-benzyl-6-(3-hydroxybenzoyl)-2-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one is COc1ccc(-n2c(=O)c3c(n2Cc2ccccc2)CN(C(=O)c2cccc(O)c2)CC3)cc1.
What is the InChIKey of 1-benzyl-6-(3-hydroxybenzoyl)-2-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one?
The InChIKey is HYFCHXKLPLRBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-34-23-12-10-21(11-13-23)30-27(33)24-14-15-28(26(32)20-8-5-9-22(31)16-20)18-25(24)29(30)17-19-6-3-2-4-7-19/h2-13,16,31H,14-15,17-18H2,1H3.
What are the key properties of 1-benzyl-6-(3-hydroxybenzoyl)-2-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one?
1-benzyl-6-(3-hydroxybenzoyl)-2-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one has a molecular weight of 455.51 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-(3-hydroxybenzoyl)-2-(4-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 134810113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).