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

C21H17N5O3S — CID 136716343

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

(4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-nitrophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136716343) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is (4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-nitrophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-nitrophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 136716343
• Molecular Formula: C21H17N5O3S
• Molecular Weight: 419.47 g/mol
• Exact Mass: 419.11
• IUPAC Name: (4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-nitrophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: Cc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@H]4c3cccc([N+](=O)[O-])c3)sc2c1
• InChI: InChI=1S/C21H17N5O3S/c1-11-6-7-16-17(8-11)30-21(22-16)25-20-19(12(2)24-25)15(10-18(27)23-20)13-4-3-5-14(9-13)26(28)29/h3-9,15H,10H2,1-2H3,(H,23,27)/t15-/m0/s1
• InChIKey: JCHRRPZXTVQWFR-HNNXBMFYSA-N
• XLogP: 4.48
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.47
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-nitrophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The IUPAC name of (4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-nitrophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136716343) is (4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-nitrophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

What is the SMILES notation for (4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-nitrophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The canonical SMILES for (4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-nitrophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1ccc2nc(-n3nc(C)c4c3NC(=O)C[C@H]4c3cccc([N+](=O)[O-])c3)sc2c1.

What is the InChIKey of (4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-nitrophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The InChIKey is JCHRRPZXTVQWFR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c1-11-6-7-16-17(8-11)30-21(22-16)25-20-19(12(2)24-25)15(10-18(27)23-20)13-4-3-5-14(9-13)26(28)29/h3-9,15H,10H2,1-2H3,(H,23,27)/t15-/m0/s1.

What are the key properties of (4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-nitrophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

(4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-nitrophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 419.47 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-4-(3-nitrophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136716343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).