(4S)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C21H23N5O3 — CID 135878797

IUPAC(4S)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ccc(=O)[nH]n2)c2c1[C@@H](c1ccccc1OCC(C)C)CC(=O)N2
InChIInChI=1S/C21H23N5O3/c1-12(2)11-29-16-7-5-4-6-14(16)15-10-19(28)22-21-20(15)13(3)25-26(21)17-8-9-18(27)24-23-17/h4-9,12,15H,10-11H2,1-3H3,(H,22,28)(H,24,27)/t15-/m1/s1
InChIKeyODNMZHUGUYCHMJ-OAHLLOKOSA-N
MW393.45 g/mol
LogP2.77
Rot. Bonds5

About (4S)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135878797) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is (4S)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135878797
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name(4S)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ccc(=O)[nH]n2)c2c1[C@@H](c1ccccc1OCC(C)C)CC(=O)N2
InChIInChI=1S/C21H23N5O3/c1-12(2)11-29-16-7-5-4-6-14(16)15-10-19(28)22-21-20(15)13(3)25-26(21)17-8-9-18(27)24-23-17/h4-9,12,15H,10-11H2,1-3H3,(H,22,28)(H,24,27)/t15-/m1/s1
InChIKeyODNMZHUGUYCHMJ-OAHLLOKOSA-N
XLogP2.77
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one with MolForge

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Related Compounds

(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
(4S)-3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135878854
(4R)-4-[4-methoxy-3-(2-methylpropoxy)phenyl]-3-methyl-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135878737
(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-(2,4-dimethoxyphenyl)-3-methyl-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135878780
(4S)-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
(4R)-4-(2,5-difluorophenyl)-3-methyl-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135878816
(4R)-4-(4-hydroxyphenyl)-3-methyl-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135878851
(4S)-1-(6-chloropyridazin-3-yl)-4-[3-methoxy-2-(2-methylpropoxy)phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135882725
3-methyl-1-(6-oxo-1H-pyridazin-3-yl)-4-[4-(pyridin-2-ylmethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655065
(4S)-4-(2,4-dichlorophenyl)-3-methyl-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135878751
4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methyl-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135654913

Frequently Asked Questions

What is the IUPAC name of (4S)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135878797) is (4S)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2ccc(=O)[nH]n2)c2c1[C@@H](c1ccccc1OCC(C)C)CC(=O)N2.
What is the InChIKey of (4S)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is ODNMZHUGUYCHMJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-12(2)11-29-16-7-5-4-6-14(16)15-10-19(28)22-21-20(15)13(3)25-26(21)17-8-9-18(27)24-23-17/h4-9,12,15H,10-11H2,1-3H3,(H,22,28)(H,24,27)/t15-/m1/s1.
What are the key properties of (4S)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 393.45 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135878797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).