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

C23H19BrClN3O2S — CID 19501357

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

N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19501357) has the molecular formula C23H19BrClN3O2S and a molecular weight of 516.85 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide
• PubChem CID: 19501357
• Molecular Formula: C23H19BrClN3O2S
• Molecular Weight: 516.85 g/mol
• Exact Mass: 515.01
• IUPAC Name: N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide
• SMILES: Cc1ccccc1OCc1csc(C(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)c1
• InChI: InChI=1S/C23H19BrClN3O2S/c1-15-4-2-3-5-20(15)30-13-17-10-21(31-14-17)23(29)26-22-19(24)12-28(27-22)11-16-6-8-18(25)9-7-16/h2-10,12,14H,11,13H2,1H3,(H,26,27,29)
• InChIKey: IILROZRAFZPRQB-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.85
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide (CID 19501357) is N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide is Cc1ccccc1OCc1csc(C(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)c1.

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

The InChIKey is IILROZRAFZPRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClN3O2S/c1-15-4-2-3-5-20(15)30-13-17-10-21(31-14-17)23(29)26-22-19(24)12-28(27-22)11-16-6-8-18(25)9-7-16/h2-10,12,14H,11,13H2,1H3,(H,26,27,29).

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

N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 516.85 g/mol, XLogP of 6.55, 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-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19501357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).