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

C21H22ClN5O2 — CID 135953717

IUPAC(4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ccc(Cl)nn2)c2c1[C@@H](c1ccccc1OCC(C)C)CC(=O)N2
InChIInChI=1S/C21H22ClN5O2/c1-12(2)11-29-16-7-5-4-6-14(16)15-10-19(28)23-21-20(15)13(3)26-27(21)18-9-8-17(22)24-25-18/h4-9,12,15H,10-11H2,1-3H3,(H,23,28)/t15-/m1/s1
InChIKeyQTHKDFIBENUFEB-OAHLLOKOSA-N
MW411.89 g/mol
LogP4.13
Rot. Bonds5

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

(4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135953717) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135953717
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name(4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ccc(Cl)nn2)c2c1[C@@H](c1ccccc1OCC(C)C)CC(=O)N2
InChIInChI=1S/C21H22ClN5O2/c1-12(2)11-29-16-7-5-4-6-14(16)15-10-19(28)23-21-20(15)13(3)26-27(21)18-9-8-17(22)24-25-18/h4-9,12,15H,10-11H2,1-3H3,(H,23,28)/t15-/m1/s1
InChIKeyQTHKDFIBENUFEB-OAHLLOKOSA-N
XLogP4.13
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
1-(6-chloropyridazin-3-yl)-4-(2-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655040
(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
(4S)-1-(6-chloropyridazin-3-yl)-4-(3-methoxy-2-propan-2-yloxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135940609
(4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135882917
(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)-1-(6-chloropyridazin-3-yl)-4-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135930842
(4S)-1-(6-methoxypyridazin-3-yl)-3-methyl-4-(2-prop-2-enoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135953718
(4R)-1-(6-chloropyridazin-3-yl)-4-(2,5-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135953421
1-(6-chloropyridazin-3-yl)-3-methyl-4-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655054
(4R)-1-(6-chloropyridazin-3-yl)-4-(2,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135940637
4-(4-chloro-2-fluorophenyl)-1-(6-chloropyridazin-3-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135654699

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (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) is (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2ccc(Cl)nn2)c2c1[C@@H](c1ccccc1OCC(C)C)CC(=O)N2.
What is the InChIKey of (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is QTHKDFIBENUFEB-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-12(2)11-29-16-7-5-4-6-14(16)15-10-19(28)23-21-20(15)13(3)26-27(21)18-9-8-17(22)24-25-18/h4-9,12,15H,10-11H2,1-3H3,(H,23,28)/t15-/m1/s1.
What are the key properties of (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 411.89 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(6-chloropyridazin-3-yl)-3-methyl-4-[2-(2-methylpropoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135953717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).