(4S)-4-(2,5-dimethoxyphenyl)-3-methyl-1-(6-piperidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C24H28N6O3 — CID 136737380

IUPAC(4S)-4-(2,5-dimethoxyphenyl)-3-methyl-1-(6-piperidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(OC)c([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCCC3)nn2)c1
InChIInChI=1S/C24H28N6O3/c1-15-23-18(17-13-16(32-2)7-8-19(17)33-3)14-22(31)25-24(23)30(28-15)21-10-9-20(26-27-21)29-11-5-4-6-12-29/h7-10,13,18H,4-6,11-12,14H2,1-3H3,(H,25,31)/t18-/m1/s1
InChIKeyIRSQNMMDWXWCNO-GOSISDBHSA-N
MW448.53 g/mol
LogP3.45
Rot. Bonds5

About (4S)-4-(2,5-dimethoxyphenyl)-3-methyl-1-(6-piperidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-4-(2,5-dimethoxyphenyl)-3-methyl-1-(6-piperidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136737380) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is (4S)-4-(2,5-dimethoxyphenyl)-3-methyl-1-(6-piperidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-(2,5-dimethoxyphenyl)-3-methyl-1-(6-piperidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136737380
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name(4S)-4-(2,5-dimethoxyphenyl)-3-methyl-1-(6-piperidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(OC)c([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCCC3)nn2)c1
InChIInChI=1S/C24H28N6O3/c1-15-23-18(17-13-16(32-2)7-8-19(17)33-3)14-22(31)25-24(23)30(28-15)21-10-9-20(26-27-21)29-11-5-4-6-12-29/h7-10,13,18H,4-6,11-12,14H2,1-3H3,(H,25,31)/t18-/m1/s1
InChIKeyIRSQNMMDWXWCNO-GOSISDBHSA-N
XLogP3.45
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4R)-4-(3-methoxyphenyl)-3-methyl-1-(6-piperidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136737454
(4R)-4-(2,3-dimethoxyphenyl)-3-methyl-1-(6-piperidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136703730
(4R)-4-(2-fluorophenyl)-3-methyl-1-(6-piperidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136737351
(4S)-4-(2-chlorophenyl)-3-methyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136737428
(4R)-3-methyl-4-(4-propoxyphenyl)-1-(6-pyrrolidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136703724
(4S)-4-(3-hydroxyphenyl)-3-methyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136703782
1-(6-chloropyridazin-3-yl)-4-(2-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655040
(4R)-4-(2,4-dimethoxyphenyl)-3-methyl-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135878780
(4S)-1-(6-chloropyridazin-3-yl)-4-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135930844
(4R)-4-(2,5-dimethoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135898278
(4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135930877
4-(2-bromophenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655418

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,5-dimethoxyphenyl)-3-methyl-1-(6-piperidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-4-(2,5-dimethoxyphenyl)-3-methyl-1-(6-piperidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136737380) is (4S)-4-(2,5-dimethoxyphenyl)-3-methyl-1-(6-piperidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-(2,5-dimethoxyphenyl)-3-methyl-1-(6-piperidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-(2,5-dimethoxyphenyl)-3-methyl-1-(6-piperidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1ccc(OC)c([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCCC3)nn2)c1.
What is the InChIKey of (4S)-4-(2,5-dimethoxyphenyl)-3-methyl-1-(6-piperidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is IRSQNMMDWXWCNO-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-15-23-18(17-13-16(32-2)7-8-19(17)33-3)14-22(31)25-24(23)30(28-15)21-10-9-20(26-27-21)29-11-5-4-6-12-29/h7-10,13,18H,4-6,11-12,14H2,1-3H3,(H,25,31)/t18-/m1/s1.
What are the key properties of (4S)-4-(2,5-dimethoxyphenyl)-3-methyl-1-(6-piperidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-4-(2,5-dimethoxyphenyl)-3-methyl-1-(6-piperidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 448.53 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,5-dimethoxyphenyl)-3-methyl-1-(6-piperidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136737380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).