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

C23H22ClFN8OS — CID 19588560

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

1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiourea (PubChem CID 19588560) has the molecular formula C23H22ClFN8OS and a molecular weight of 513.00 g/mol. Its IUPAC name is 1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiourea.

Molecular Properties

• Compound Name: 1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiourea
• PubChem CID: 19588560
• Molecular Formula: C23H22ClFN8OS
• Molecular Weight: 513.00 g/mol
• Exact Mass: 512.13
• IUPAC Name: 1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiourea
• SMILES: Cc1nn(C)c2nc(C3CC3)cc(C(=O)NNC(=S)Nc3nn(Cc4ccc(F)cc4)cc3Cl)c12
• InChI: InChI=1S/C23H22ClFN8OS/c1-12-19-16(9-18(14-5-6-14)26-21(19)32(2)30-12)22(34)28-29-23(35)27-20-17(24)11-33(31-20)10-13-3-7-15(25)8-4-13/h3-4,7-9,11,14H,5-6,10H2,1-2H3,(H,28,34)(H2,27,29,31,35)
• InChIKey: OBSVVZYXGMQYEM-UHFFFAOYSA-N
• XLogP: 3.82
• 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	513.00
LogP ≤ 5	3.82
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-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiourea?

The IUPAC name of 1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiourea (CID 19588560) is 1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiourea.

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

The canonical SMILES for 1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiourea is Cc1nn(C)c2nc(C3CC3)cc(C(=O)NNC(=S)Nc3nn(Cc4ccc(F)cc4)cc3Cl)c12.

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

The InChIKey is OBSVVZYXGMQYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN8OS/c1-12-19-16(9-18(14-5-6-14)26-21(19)32(2)30-12)22(34)28-29-23(35)27-20-17(24)11-33(31-20)10-13-3-7-15(25)8-4-13/h3-4,7-9,11,14H,5-6,10H2,1-2H3,(H,28,34)(H2,27,29,31,35).

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

1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiourea has a molecular weight of 513.00 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiourea is sourced from PubChem (CID 19588560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).