N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-[(2,4,6-trimethylphenoxy)methyl]thiophene-2-carboxamide

C25H24BrN3O2S — CID 19501218

About N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-[(2,4,6-trimethylphenoxy)methyl]thiophene-2-carboxamide

N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-[(2,4,6-trimethylphenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19501218) has the molecular formula C25H24BrN3O2S and a molecular weight of 510.46 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-[(2,4,6-trimethylphenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-[(2,4,6-trimethylphenoxy)methyl]thiophene-2-carboxamide
• PubChem CID: 19501218
• Molecular Formula: C25H24BrN3O2S
• Molecular Weight: 510.46 g/mol
• Exact Mass: 509.08
• IUPAC Name: N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-[(2,4,6-trimethylphenoxy)methyl]thiophene-2-carboxamide
• SMILES: Cc1cc(C)c(OCc2csc(C(=O)Nc3cnn(Cc4ccc(Br)cc4)c3)c2)c(C)c1
• InChI: InChI=1S/C25H24BrN3O2S/c1-16-8-17(2)24(18(3)9-16)31-14-20-10-23(32-15-20)25(30)28-22-11-27-29(13-22)12-19-4-6-21(26)7-5-19/h4-11,13,15H,12,14H2,1-3H3,(H,28,30)
• InChIKey: WVWMZGQCEQUTAR-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.46
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-[(2,4,6-trimethylphenoxy)methyl]thiophene-2-carboxamide?

The IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-[(2,4,6-trimethylphenoxy)methyl]thiophene-2-carboxamide (CID 19501218) is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-[(2,4,6-trimethylphenoxy)methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-[(2,4,6-trimethylphenoxy)methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-[(2,4,6-trimethylphenoxy)methyl]thiophene-2-carboxamide is Cc1cc(C)c(OCc2csc(C(=O)Nc3cnn(Cc4ccc(Br)cc4)c3)c2)c(C)c1.

What is the InChIKey of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-[(2,4,6-trimethylphenoxy)methyl]thiophene-2-carboxamide?

The InChIKey is WVWMZGQCEQUTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O2S/c1-16-8-17(2)24(18(3)9-16)31-14-20-10-23(32-15-20)25(30)28-22-11-27-29(13-22)12-19-4-6-21(26)7-5-19/h4-11,13,15H,12,14H2,1-3H3,(H,28,30).

What are the key properties of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-[(2,4,6-trimethylphenoxy)methyl]thiophene-2-carboxamide?

N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-[(2,4,6-trimethylphenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 510.46 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-[(2,4,6-trimethylphenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19501218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).