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

C24H21BrClN3O2S — CID 19486745

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

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-2-methylphenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19486745) has the molecular formula C24H21BrClN3O2S and a molecular weight of 530.88 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-2-methylphenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-2-methylphenoxy)methyl]thiophene-2-carboxamide
• PubChem CID: 19486745
• Molecular Formula: C24H21BrClN3O2S
• Molecular Weight: 530.88 g/mol
• Exact Mass: 529.02
• IUPAC Name: N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-2-methylphenoxy)methyl]thiophene-2-carboxamide
• SMILES: Cc1ccc(Cn2cc(Br)c(NC(=O)c3cc(COc4ccc(Cl)cc4C)cs3)n2)cc1
• InChI: InChI=1S/C24H21BrClN3O2S/c1-15-3-5-17(6-4-15)11-29-12-20(25)23(28-29)27-24(30)22-10-18(14-32-22)13-31-21-8-7-19(26)9-16(21)2/h3-10,12,14H,11,13H2,1-2H3,(H,27,28,30)
• InChIKey: TYFAQEUJTFUNDH-UHFFFAOYSA-N
• XLogP: 6.86
• 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	530.88
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-2-methylphenoxy)methyl]thiophene-2-carboxamide?

The IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-2-methylphenoxy)methyl]thiophene-2-carboxamide (CID 19486745) is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-2-methylphenoxy)methyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-2-methylphenoxy)methyl]thiophene-2-carboxamide is Cc1ccc(Cn2cc(Br)c(NC(=O)c3cc(COc4ccc(Cl)cc4C)cs3)n2)cc1.

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

The InChIKey is TYFAQEUJTFUNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrClN3O2S/c1-15-3-5-17(6-4-15)11-29-12-20(25)23(28-29)27-24(30)22-10-18(14-32-22)13-31-21-8-7-19(26)9-16(21)2/h3-10,12,14H,11,13H2,1-2H3,(H,27,28,30).

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

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-2-methylphenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 530.88 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-2-methylphenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19486745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).