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

C33H33N3O4 — CID 19457157

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

N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 19457157) has the molecular formula C33H33N3O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 19457157
• Molecular Formula: C33H33N3O4
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.25
• IUPAC Name: N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: Cc1ccc(OCn2cc(NC(=O)c3ccc(COc4ccc(C(C)(C)c5ccccc5)cc4)o3)cn2)c(C)c1
• InChI: InChI=1S/C33H33N3O4/c1-23-10-16-30(24(2)18-23)39-22-36-20-27(19-34-36)35-32(37)31-17-15-29(40-31)21-38-28-13-11-26(12-14-28)33(3,4)25-8-6-5-7-9-25/h5-20H,21-22H2,1-4H3,(H,35,37)
• InChIKey: AEIYYRYQZJUQNH-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 78.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide (CID 19457157) is N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide is Cc1ccc(OCn2cc(NC(=O)c3ccc(COc4ccc(C(C)(C)c5ccccc5)cc4)o3)cn2)c(C)c1.

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

The InChIKey is AEIYYRYQZJUQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O4/c1-23-10-16-30(24(2)18-23)39-22-36-20-27(19-34-36)35-32(37)31-17-15-29(40-31)21-38-28-13-11-26(12-14-28)33(3,4)25-8-6-5-7-9-25/h5-20H,21-22H2,1-4H3,(H,35,37).

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

N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 535.64 g/mol, XLogP of 7.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 19457157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).