5-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide

C22H16BrCl2N3O3 — CID 19450410

About 5-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide

5-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 19450410) has the molecular formula C22H16BrCl2N3O3 and a molecular weight of 521.20 g/mol. Its IUPAC name is 5-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
• PubChem CID: 19450410
• Molecular Formula: C22H16BrCl2N3O3
• Molecular Weight: 521.20 g/mol
• Exact Mass: 518.98
• IUPAC Name: 5-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
• SMILES: O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)c1ccc(COc2ccccc2Br)o1
• InChI: InChI=1S/C22H16BrCl2N3O3/c23-17-3-1-2-4-20(17)30-13-16-6-8-21(31-16)22(29)27-15-10-26-28(12-15)11-14-5-7-18(24)19(25)9-14/h1-10,12H,11,13H2,(H,27,29)
• InChIKey: QUPLBMCUBUHULU-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 69.29 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	521.20
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?

The IUPAC name of 5-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (CID 19450410) is 5-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.

What is the SMILES notation for 5-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?

The canonical SMILES for 5-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)c1ccc(COc2ccccc2Br)o1.

What is the InChIKey of 5-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?

The InChIKey is QUPLBMCUBUHULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrCl2N3O3/c23-17-3-1-2-4-20(17)30-13-16-6-8-21(31-16)22(29)27-15-10-26-28(12-15)11-14-5-7-18(24)19(25)9-14/h1-10,12H,11,13H2,(H,27,29).

What are the key properties of 5-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?

5-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 521.20 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 19450410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).