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

C21H19N3O4 — CID 135830496

IUPAC(4R)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(-n2nc(C)c3c2NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H19N3O4/c1-12-20-16(13-3-8-17-18(9-13)28-11-27-17)10-19(25)22-21(20)24(23-12)14-4-6-15(26-2)7-5-14/h3-9,16H,10-11H2,1-2H3,(H,22,25)/t16-/m1/s1
InChIKeyBPIMTOFKHOQSME-MRXNPFEDSA-N
MW377.40 g/mol
LogP3.39
Rot. Bonds3

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

(4R)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135830496) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is (4R)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4R)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135830496
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name(4R)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(-n2nc(C)c3c2NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H19N3O4/c1-12-20-16(13-3-8-17-18(9-13)28-11-27-17)10-19(25)22-21(20)24(23-12)14-4-6-15(26-2)7-5-14/h3-9,16H,10-11H2,1-2H3,(H,22,25)/t16-/m1/s1
InChIKeyBPIMTOFKHOQSME-MRXNPFEDSA-N
XLogP3.39
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-2H-pyrazolo[3,4-b]pyridin-6-one
CID 135417938
4-(3,4-dimethoxyphenyl)-3-phenyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 3164909
4-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 2941888
2-(4-(benzo[d][1,3]dioxol-5-yl)-3-methyl-1-o-tolyl-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 52942160
5-{[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-methyl}-3-methyl-1-phenyl-1,7-dihydro-pyrazolo[3,4-b]pyridin-6-one
CID 135417983
4-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135857465
2-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]quinazolin-5(4H)-one
CID 135907005
N-[4-(3,4-Dimethoxy-phenyl)-5-methyl-2-phenyl-2H-pyrazol-3-yl]-acetamide
CID 988997
4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylphenyl)-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135653431
4-(1,3-Benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one
CID 665135
3-(3,4-dimethoxyphenyl)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-4,5-dihydro-5-isoxazolecarboxamide
CID 5307145
4-(3,4-dimethoxyphenyl)-6-hydroxy-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 135519730

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4R)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135830496) is (4R)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4R)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4R)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1ccc(-n2nc(C)c3c2NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (4R)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is BPIMTOFKHOQSME-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-12-20-16(13-3-8-17-18(9-13)28-11-27-17)10-19(25)22-21(20)24(23-12)14-4-6-15(26-2)7-5-14/h3-9,16H,10-11H2,1-2H3,(H,22,25)/t16-/m1/s1.
What are the key properties of (4R)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4R)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 377.40 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135830496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).