1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide

C22H17BrN6OS — CID 19271649

About 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide

1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide (PubChem CID 19271649) has the molecular formula C22H17BrN6OS and a molecular weight of 493.39 g/mol. Its IUPAC name is 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide
• PubChem CID: 19271649
• Molecular Formula: C22H17BrN6OS
• Molecular Weight: 493.39 g/mol
• Exact Mass: 492.04
• IUPAC Name: 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)c4ccn(Cn5cc(Br)cn5)n4)cc3)sc2c1
• InChI: InChI=1S/C22H17BrN6OS/c1-14-2-7-18-20(10-14)31-22(26-18)15-3-5-17(6-4-15)25-21(30)19-8-9-28(27-19)13-29-12-16(23)11-24-29/h2-12H,13H2,1H3,(H,25,30)
• InChIKey: BMELLZXISCEVRT-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.39
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide (CID 19271649) is 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide is Cc1ccc2nc(-c3ccc(NC(=O)c4ccn(Cn5cc(Br)cn5)n4)cc3)sc2c1.

What is the InChIKey of 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide?

The InChIKey is BMELLZXISCEVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN6OS/c1-14-2-7-18-20(10-14)31-22(26-18)15-3-5-17(6-4-15)25-21(30)19-8-9-28(27-19)13-29-12-16(23)11-24-29/h2-12H,13H2,1H3,(H,25,30).

What are the key properties of 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide?

1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide has a molecular weight of 493.39 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19271649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).