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

C21H21ClN6O — CID 136737428

IUPAC(4S)-4-(2-chlorophenyl)-3-methyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ccc(N3CCCC3)nn2)c2c1[C@@H](c1ccccc1Cl)CC(=O)N2
InChIInChI=1S/C21H21ClN6O/c1-13-20-15(14-6-2-3-7-16(14)22)12-19(29)23-21(20)28(26-13)18-9-8-17(24-25-18)27-10-4-5-11-27/h2-3,6-9,15H,4-5,10-12H2,1H3,(H,23,29)/t15-/m1/s1
InChIKeyXCXIZMSUKVQAGP-OAHLLOKOSA-N
MW408.89 g/mol
LogP3.70
Rot. Bonds3

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

(4S)-4-(2-chlorophenyl)-3-methyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136737428) has the molecular formula C21H21ClN6O and a molecular weight of 408.89 g/mol. Its IUPAC name is (4S)-4-(2-chlorophenyl)-3-methyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-(2-chlorophenyl)-3-methyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136737428
Molecular FormulaC21H21ClN6O
Molecular Weight408.89 g/mol
Exact Mass408.15
IUPAC Name(4S)-4-(2-chlorophenyl)-3-methyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ccc(N3CCCC3)nn2)c2c1[C@@H](c1ccccc1Cl)CC(=O)N2
InChIInChI=1S/C21H21ClN6O/c1-13-20-15(14-6-2-3-7-16(14)22)12-19(29)23-21(20)28(26-13)18-9-8-17(24-25-18)27-10-4-5-11-27/h2-3,6-9,15H,4-5,10-12H2,1H3,(H,23,29)/t15-/m1/s1
InChIKeyXCXIZMSUKVQAGP-OAHLLOKOSA-N
XLogP3.70
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135878712
(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
(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
(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
(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
1-(6-chloropyridazin-3-yl)-4-(2-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655040
(4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135940965
(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
4-(2-bromophenyl)-1-(6-methoxypyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655418
(4S)-4-(2,3-dichlorophenyl)-3-methyl-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135878799
(4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135953717

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-chlorophenyl)-3-methyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (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) is (4S)-4-(2-chlorophenyl)-3-methyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-(2-chlorophenyl)-3-methyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-(2-chlorophenyl)-3-methyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2ccc(N3CCCC3)nn2)c2c1[C@@H](c1ccccc1Cl)CC(=O)N2.
What is the InChIKey of (4S)-4-(2-chlorophenyl)-3-methyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is XCXIZMSUKVQAGP-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21ClN6O/c1-13-20-15(14-6-2-3-7-16(14)22)12-19(29)23-21(20)28(26-13)18-9-8-17(24-25-18)27-10-4-5-11-27/h2-3,6-9,15H,4-5,10-12H2,1H3,(H,23,29)/t15-/m1/s1.
What are the key properties of (4S)-4-(2-chlorophenyl)-3-methyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-4-(2-chlorophenyl)-3-methyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 408.89 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-chlorophenyl)-3-methyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136737428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).