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

C22H16BrCl2N3O2S — CID 19503263

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

N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19503263) has the molecular formula C22H16BrCl2N3O2S and a molecular weight of 537.27 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]thiophene-2-carboxamide
• PubChem CID: 19503263
• Molecular Formula: C22H16BrCl2N3O2S
• Molecular Weight: 537.27 g/mol
• Exact Mass: 534.95
• IUPAC Name: N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]thiophene-2-carboxamide
• SMILES: O=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)c1cc(COc2ccc(Cl)cc2)cs1
• InChI: InChI=1S/C22H16BrCl2N3O2S/c23-19-11-28(10-14-1-3-16(24)4-2-14)27-21(19)26-22(29)20-9-15(13-31-20)12-30-18-7-5-17(25)6-8-18/h1-9,11,13H,10,12H2,(H,26,27,29)
• InChIKey: ULUSOZDCHVXRNZ-UHFFFAOYSA-N
• XLogP: 6.89
• 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	537.27
LogP ≤ 5	6.89
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-[(4-chlorophenoxy)methyl]thiophene-2-carboxamide?

The IUPAC name of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]thiophene-2-carboxamide (CID 19503263) is N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]thiophene-2-carboxamide is O=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)c1cc(COc2ccc(Cl)cc2)cs1.

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

The InChIKey is ULUSOZDCHVXRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrCl2N3O2S/c23-19-11-28(10-14-1-3-16(24)4-2-14)27-21(19)26-22(29)20-9-15(13-31-20)12-30-18-7-5-17(25)6-8-18/h1-9,11,13H,10,12H2,(H,26,27,29).

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

N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 537.27 g/mol, XLogP of 6.89, 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-[(4-chlorophenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19503263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).