1-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea

C23H22Cl2N8OS — CID 19588520

About 1-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea

1-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19588520) has the molecular formula C23H22Cl2N8OS and a molecular weight of 529.46 g/mol. Its IUPAC name is 1-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
• PubChem CID: 19588520
• Molecular Formula: C23H22Cl2N8OS
• Molecular Weight: 529.46 g/mol
• Exact Mass: 528.10
• IUPAC Name: 1-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
• SMILES: Cc1nn(C)c2nc(C3CC3)cc(C(=O)NNC(=S)Nc3cnn(Cc4ccc(Cl)c(Cl)c4)c3)c12
• InChI: InChI=1S/C23H22Cl2N8OS/c1-12-20-16(8-19(14-4-5-14)28-21(20)32(2)31-12)22(34)29-30-23(35)27-15-9-26-33(11-15)10-13-3-6-17(24)18(25)7-13/h3,6-9,11,14H,4-5,10H2,1-2H3,(H,29,34)(H2,27,30,35)
• InChIKey: HCXRSUNJCGYJRS-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 101.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.46
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea?

The IUPAC name of 1-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea (CID 19588520) is 1-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea.

What is the SMILES notation for 1-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea?

The canonical SMILES for 1-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea is Cc1nn(C)c2nc(C3CC3)cc(C(=O)NNC(=S)Nc3cnn(Cc4ccc(Cl)c(Cl)c4)c3)c12.

What is the InChIKey of 1-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea?

The InChIKey is HCXRSUNJCGYJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N8OS/c1-12-20-16(8-19(14-4-5-14)28-21(20)32(2)31-12)22(34)29-30-23(35)27-15-9-26-33(11-15)10-13-3-6-17(24)18(25)7-13/h3,6-9,11,14H,4-5,10H2,1-2H3,(H,29,34)(H2,27,30,35).

What are the key properties of 1-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea?

1-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 529.46 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19588520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).