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

C24H21ClFN3O3 — CID 19412681

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19412681) has the molecular formula C24H21ClFN3O3 and a molecular weight of 453.90 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19412681
• Molecular Formula: C24H21ClFN3O3
• Molecular Weight: 453.90 g/mol
• Exact Mass: 453.13
• IUPAC Name: N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1ccc(C)c(OCc2ccc(C(=O)Nc3cnn(Cc4ccc(F)cc4Cl)c3)o2)c1
• InChI: InChI=1S/C24H21ClFN3O3/c1-15-3-4-16(2)23(9-15)31-14-20-7-8-22(32-20)24(30)28-19-11-27-29(13-19)12-17-5-6-18(26)10-21(17)25/h3-11,13H,12,14H2,1-2H3,(H,28,30)
• InChIKey: WJXOTBMWJOLVTP-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.90
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide (CID 19412681) is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide is Cc1ccc(C)c(OCc2ccc(C(=O)Nc3cnn(Cc4ccc(F)cc4Cl)c3)o2)c1.

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

The InChIKey is WJXOTBMWJOLVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O3/c1-15-3-4-16(2)23(9-15)31-14-20-7-8-22(32-20)24(30)28-19-11-27-29(13-19)12-17-5-6-18(26)10-21(17)25/h3-11,13H,12,14H2,1-2H3,(H,28,30).

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 453.90 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19412681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).