N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide

C24H20Cl2FN3O3 — CID 19396581

About N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide

N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19396581) has the molecular formula C24H20Cl2FN3O3 and a molecular weight of 488.35 g/mol. Its IUPAC name is N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19396581
• Molecular Formula: C24H20Cl2FN3O3
• Molecular Weight: 488.35 g/mol
• Exact Mass: 487.09
• IUPAC Name: N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1cc(C)cc(OCc2ccc(C(=O)Nc3nn(Cc4c(F)cccc4Cl)cc3Cl)o2)c1
• InChI: InChI=1S/C24H20Cl2FN3O3/c1-14-8-15(2)10-17(9-14)32-13-16-6-7-22(33-16)24(31)28-23-20(26)12-30(29-23)11-18-19(25)4-3-5-21(18)27/h3-10,12H,11,13H2,1-2H3,(H,28,29,31)
• InChIKey: XKFXRCAAEKDPBU-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.35
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide (CID 19396581) is N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide is Cc1cc(C)cc(OCc2ccc(C(=O)Nc3nn(Cc4c(F)cccc4Cl)cc3Cl)o2)c1.

What is the InChIKey of N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide?

The InChIKey is XKFXRCAAEKDPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2FN3O3/c1-14-8-15(2)10-17(9-14)32-13-16-6-7-22(33-16)24(31)28-23-20(26)12-30(29-23)11-18-19(25)4-3-5-21(18)27/h3-10,12H,11,13H2,1-2H3,(H,28,29,31).

What are the key properties of N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide?

N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 488.35 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19396581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).