N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide

C23H19BrClN3O2S — CID 19505338

About N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide

N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19505338) has the molecular formula C23H19BrClN3O2S and a molecular weight of 516.85 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
• PubChem CID: 19505338
• Molecular Formula: C23H19BrClN3O2S
• Molecular Weight: 516.85 g/mol
• Exact Mass: 515.01
• IUPAC Name: N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
• SMILES: Cc1cc(NC(=O)c2cc(COc3cccc(Cl)c3)cs2)nn1Cc1ccc(Br)cc1
• InChI: InChI=1S/C23H19BrClN3O2S/c1-15-9-22(27-28(15)12-16-5-7-18(24)8-6-16)26-23(29)21-10-17(14-31-21)13-30-20-4-2-3-19(25)11-20/h2-11,14H,12-13H2,1H3,(H,26,27,29)
• InChIKey: OPZDCCOQTSDDCY-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-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide?

The IUPAC name of N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide (CID 19505338) is N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide is Cc1cc(NC(=O)c2cc(COc3cccc(Cl)c3)cs2)nn1Cc1ccc(Br)cc1.

What is the InChIKey of N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide?

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

What are the key properties of N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide?

N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3-chlorophenoxy)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-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19505338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).