1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]thiourea

C21H21BrN8OS — CID 19588358

About 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]thiourea

1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]thiourea (PubChem CID 19588358) has the molecular formula C21H21BrN8OS and a molecular weight of 513.43 g/mol. Its IUPAC name is 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]thiourea
• PubChem CID: 19588358
• Molecular Formula: C21H21BrN8OS
• Molecular Weight: 513.43 g/mol
• Exact Mass: 512.07
• IUPAC Name: 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]thiourea
• SMILES: Cc1cc(C(=O)NNC(=S)Nc2cnn(Cc3ccc(Br)cc3)c2)c2c(C)nn(C)c2n1
• InChI: InChI=1S/C21H21BrN8OS/c1-12-8-17(18-13(2)28-29(3)19(18)24-12)20(31)26-27-21(32)25-16-9-23-30(11-16)10-14-4-6-15(22)7-5-14/h4-9,11H,10H2,1-3H3,(H,26,31)(H2,25,27,32)
• InChIKey: DNVPZUNLIMIBAI-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 101.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.43
LogP ≤ 5	3.22
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-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]thiourea?

The IUPAC name of 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]thiourea (CID 19588358) is 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]thiourea.

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

The canonical SMILES for 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]thiourea is Cc1cc(C(=O)NNC(=S)Nc2cnn(Cc3ccc(Br)cc3)c2)c2c(C)nn(C)c2n1.

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

The InChIKey is DNVPZUNLIMIBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN8OS/c1-12-8-17(18-13(2)28-29(3)19(18)24-12)20(31)26-27-21(32)25-16-9-23-30(11-16)10-14-4-6-15(22)7-5-14/h4-9,11H,10H2,1-3H3,(H,26,31)(H2,25,27,32).

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

1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]thiourea has a molecular weight of 513.43 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]thiourea is sourced from PubChem (CID 19588358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).