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

C22H15Br2Cl2N3O3 — CID 19392758

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

N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-bromophenoxy)methyl]furan-2-carboxamide (PubChem CID 19392758) has the molecular formula C22H15Br2Cl2N3O3 and a molecular weight of 600.09 g/mol. Its IUPAC name is N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-bromophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-bromophenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19392758
• Molecular Formula: C22H15Br2Cl2N3O3
• Molecular Weight: 600.09 g/mol
• Exact Mass: 596.89
• IUPAC Name: N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-bromophenoxy)methyl]furan-2-carboxamide
• SMILES: O=C(Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br)c1ccc(COc2ccccc2Br)o1
• InChI: InChI=1S/C22H15Br2Cl2N3O3/c23-16-3-1-2-4-19(16)31-12-15-7-8-20(32-15)22(30)27-21-17(24)11-29(28-21)10-13-5-6-14(25)9-18(13)26/h1-9,11H,10,12H2,(H,27,28,30)
• InChIKey: AQDWOHRZYLBHRM-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 69.29 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	600.09
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-bromophenoxy)methyl]furan-2-carboxamide (CID 19392758) is N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-bromophenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-bromophenoxy)methyl]furan-2-carboxamide is O=C(Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br)c1ccc(COc2ccccc2Br)o1.

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

The InChIKey is AQDWOHRZYLBHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Br2Cl2N3O3/c23-16-3-1-2-4-19(16)31-12-15-7-8-20(32-15)22(30)27-21-17(24)11-29(28-21)10-13-5-6-14(25)9-18(13)26/h1-9,11H,10,12H2,(H,27,28,30).

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

N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-bromophenoxy)methyl]furan-2-carboxamide has a molecular weight of 600.09 g/mol, XLogP of 7.19, 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-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-bromophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19392758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).