(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

C21H22ClN5O3 — CID 135940609

About (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

(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 (PubChem CID 135940609) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 135940609
• Molecular Formula: C21H22ClN5O3
• Molecular Weight: 427.89 g/mol
• Exact Mass: 427.14
• IUPAC Name: (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
• SMILES: COc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)c1OC(C)C
• InChI: InChI=1S/C21H22ClN5O3/c1-11(2)30-20-13(6-5-7-15(20)29-4)14-10-18(28)23-21-19(14)12(3)26-27(21)17-9-8-16(22)24-25-17/h5-9,11,14H,10H2,1-4H3,(H,23,28)/t14-/m1/s1
• InChIKey: HHRDBIGSYPCVCQ-CQSZACIVSA-N
• XLogP: 3.89
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.89
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)c1OC(C)C.

What is the InChIKey of (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?

The InChIKey is HHRDBIGSYPCVCQ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-11(2)30-20-13(6-5-7-15(20)29-4)14-10-18(28)23-21-19(14)12(3)26-27(21)17-9-8-16(22)24-25-17/h5-9,11,14H,10H2,1-4H3,(H,23,28)/t14-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 427.89 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 135940609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).