N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide

C23H20BrN3O2S — CID 19498769

About N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide

N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19498769) has the molecular formula C23H20BrN3O2S and a molecular weight of 482.40 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide
• PubChem CID: 19498769
• Molecular Formula: C23H20BrN3O2S
• Molecular Weight: 482.40 g/mol
• Exact Mass: 481.05
• IUPAC Name: N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide
• SMILES: Cc1ccccc1OCc1csc(C(=O)Nc2ccn(Cc3ccc(Br)cc3)n2)c1
• InChI: InChI=1S/C23H20BrN3O2S/c1-16-4-2-3-5-20(16)29-14-18-12-21(30-15-18)23(28)25-22-10-11-27(26-22)13-17-6-8-19(24)9-7-17/h2-12,15H,13-14H2,1H3,(H,25,26,28)
• InChIKey: QGLPJAOSYIUNAE-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.40
LogP ≤ 5	5.90
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-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide?

The IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide (CID 19498769) is N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide is Cc1ccccc1OCc1csc(C(=O)Nc2ccn(Cc3ccc(Br)cc3)n2)c1.

What is the InChIKey of N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide?

The InChIKey is QGLPJAOSYIUNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O2S/c1-16-4-2-3-5-20(16)29-14-18-12-21(30-15-18)23(28)25-22-10-11-27(26-22)13-17-6-8-19(24)9-7-17/h2-12,15H,13-14H2,1H3,(H,25,26,28).

What are the key properties of N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide?

N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 482.40 g/mol, XLogP of 5.90, 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-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19498769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).