N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide

C28H31N3O3 — CID 19466908

About N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide

N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 19466908) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 19466908
• Molecular Formula: C28H31N3O3
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.24
• IUPAC Name: N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: Cc1nn(C)cc1C(C)NC(=O)c1ccc(COc2ccc(C(C)(C)c3ccccc3)cc2)o1
• InChI: InChI=1S/C28H31N3O3/c1-19(25-17-31(5)30-20(25)2)29-27(32)26-16-15-24(34-26)18-33-23-13-11-22(12-14-23)28(3,4)21-9-7-6-8-10-21/h6-17,19H,18H2,1-5H3,(H,29,32)
• InChIKey: IIGVXPXBJGHZSP-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide (CID 19466908) is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide is Cc1nn(C)cc1C(C)NC(=O)c1ccc(COc2ccc(C(C)(C)c3ccccc3)cc2)o1.

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

The InChIKey is IIGVXPXBJGHZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-19(25-17-31(5)30-20(25)2)29-27(32)26-16-15-24(34-26)18-33-23-13-11-22(12-14-23)28(3,4)21-9-7-6-8-10-21/h6-17,19H,18H2,1-5H3,(H,29,32).

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

N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 457.57 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 19466908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).