N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide

C31H28ClN3O3 — CID 19403187

About N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide

N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 19403187) has the molecular formula C31H28ClN3O3 and a molecular weight of 526.04 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 19403187
• Molecular Formula: C31H28ClN3O3
• Molecular Weight: 526.04 g/mol
• Exact Mass: 525.18
• IUPAC Name: N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: CC(C)(c1ccccc1)c1ccc(OCc2ccc(C(=O)Nc3ccn(Cc4cccc(Cl)c4)n3)o2)cc1
• InChI: InChI=1S/C31H28ClN3O3/c1-31(2,23-8-4-3-5-9-23)24-11-13-26(14-12-24)37-21-27-15-16-28(38-27)30(36)33-29-17-18-35(34-29)20-22-7-6-10-25(32)19-22/h3-19H,20-21H2,1-2H3,(H,33,34,36)
• InChIKey: BPZHKRZTJHDMER-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.04
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide (CID 19403187) is N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide.

What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide?

The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide is CC(C)(c1ccccc1)c1ccc(OCc2ccc(C(=O)Nc3ccn(Cc4cccc(Cl)c4)n3)o2)cc1.

What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide?

The InChIKey is BPZHKRZTJHDMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O3/c1-31(2,23-8-4-3-5-9-23)24-11-13-26(14-12-24)37-21-27-15-16-28(38-27)30(36)33-29-17-18-35(34-29)20-22-7-6-10-25(32)19-22/h3-19H,20-21H2,1-2H3,(H,33,34,36).

What are the key properties of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide?

N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 526.04 g/mol, XLogP of 7.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 19403187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).