N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide

C26H24Cl2FN3O3 — CID 19402946

About N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19402946) has the molecular formula C26H24Cl2FN3O3 and a molecular weight of 516.40 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19402946
• Molecular Formula: C26H24Cl2FN3O3
• Molecular Weight: 516.40 g/mol
• Exact Mass: 515.12
• IUPAC Name: N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1cc(OCc2ccc(C(=O)Nc3ccn(Cc4ccc(F)cc4Cl)n3)o2)c(C(C)C)cc1Cl
• InChI: InChI=1S/C26H24Cl2FN3O3/c1-15(2)20-12-21(27)16(3)10-24(20)34-14-19-6-7-23(35-19)26(33)30-25-8-9-32(31-25)13-17-4-5-18(29)11-22(17)28/h4-12,15H,13-14H2,1-3H3,(H,30,31,33)
• InChIKey: WVBGHOLCXITGDV-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.40
LogP ≤ 5	7.23
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-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide (CID 19402946) is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide is Cc1cc(OCc2ccc(C(=O)Nc3ccn(Cc4ccc(F)cc4Cl)n3)o2)c(C(C)C)cc1Cl.

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

The InChIKey is WVBGHOLCXITGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2FN3O3/c1-15(2)20-12-21(27)16(3)10-24(20)34-14-19-6-7-23(35-19)26(33)30-25-8-9-32(31-25)13-17-4-5-18(29)11-22(17)28/h4-12,15H,13-14H2,1-3H3,(H,30,31,33).

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 516.40 g/mol, XLogP of 7.23, 8 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-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19402946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).