N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide

C24H22ClN3O3 — CID 19400673

About N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide

N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19400673) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19400673
• Molecular Formula: C24H22ClN3O3
• Molecular Weight: 435.91 g/mol
• Exact Mass: 435.13
• IUPAC Name: N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1cc(C)cc(OCc2ccc(C(=O)Nc3nn(Cc4ccccc4)cc3Cl)o2)c1
• InChI: InChI=1S/C24H22ClN3O3/c1-16-10-17(2)12-20(11-16)30-15-19-8-9-22(31-19)24(29)26-23-21(25)14-28(27-23)13-18-6-4-3-5-7-18/h3-12,14H,13,15H2,1-2H3,(H,26,27,29)
• InChIKey: SPTPQVNZUXPJBW-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.91
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide (CID 19400673) is N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide is Cc1cc(C)cc(OCc2ccc(C(=O)Nc3nn(Cc4ccccc4)cc3Cl)o2)c1.

What is the InChIKey of N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide?

The InChIKey is SPTPQVNZUXPJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-16-10-17(2)12-20(11-16)30-15-19-8-9-22(31-19)24(29)26-23-21(25)14-28(27-23)13-18-6-4-3-5-7-18/h3-12,14H,13,15H2,1-2H3,(H,26,27,29).

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

N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 435.91 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19400673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).