N-[1-[(2-bromophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

C18H18BrN7S — CID 46945165

About N-[1-[(2-bromophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

N-[1-[(2-bromophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 46945165) has the molecular formula C18H18BrN7S and a molecular weight of 444.36 g/mol. Its IUPAC name is N-[1-[(2-bromophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: N-[1-[(2-bromophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
• PubChem CID: 46945165
• Molecular Formula: C18H18BrN7S
• Molecular Weight: 444.36 g/mol
• Exact Mass: 443.05
• IUPAC Name: N-[1-[(2-bromophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
• SMILES: Cc1ccn(C(C)c2nnc(Nc3ccn(Cc4ccccc4Br)n3)s2)n1
• InChI: InChI=1S/C18H18BrN7S/c1-12-7-10-26(23-12)13(2)17-21-22-18(27-17)20-16-8-9-25(24-16)11-14-5-3-4-6-15(14)19/h3-10,13H,11H2,1-2H3,(H,20,22,24)
• InChIKey: WINGNVNRAYKRIB-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 73.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.36
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-bromophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?

The IUPAC name of N-[1-[(2-bromophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (CID 46945165) is N-[1-[(2-bromophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.

What is the SMILES notation for N-[1-[(2-bromophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?

The canonical SMILES for N-[1-[(2-bromophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is Cc1ccn(C(C)c2nnc(Nc3ccn(Cc4ccccc4Br)n3)s2)n1.

What is the InChIKey of N-[1-[(2-bromophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?

The InChIKey is WINGNVNRAYKRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN7S/c1-12-7-10-26(23-12)13(2)17-21-22-18(27-17)20-16-8-9-25(24-16)11-14-5-3-4-6-15(14)19/h3-10,13H,11H2,1-2H3,(H,20,22,24).

What are the key properties of N-[1-[(2-bromophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?

N-[1-[(2-bromophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 444.36 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-bromophenyl)methyl]pyrazol-3-yl]-5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46945165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).