N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide

C28H30ClN3O3 — CID 19325798

About N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide

N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 19325798) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 19325798
• Molecular Formula: C28H30ClN3O3
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.20
• IUPAC Name: N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: Cc1nn(CCCNC(=O)c2ccc(COc3ccc(C(C)(C)c4ccccc4)cc3)o2)cc1Cl
• InChI: InChI=1S/C28H30ClN3O3/c1-20-25(29)18-32(31-20)17-7-16-30-27(33)26-15-14-24(35-26)19-34-23-12-10-22(11-13-23)28(2,3)21-8-5-4-6-9-21/h4-6,8-15,18H,7,16-17,19H2,1-3H3,(H,30,33)
• InChIKey: XSWYOFBAYGFAIV-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.02
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide (CID 19325798) is N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide is Cc1nn(CCCNC(=O)c2ccc(COc3ccc(C(C)(C)c4ccccc4)cc3)o2)cc1Cl.

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

The InChIKey is XSWYOFBAYGFAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c1-20-25(29)18-32(31-20)17-7-16-30-27(33)26-15-14-24(35-26)19-34-23-12-10-22(11-13-23)28(2,3)21-8-5-4-6-9-21/h4-6,8-15,18H,7,16-17,19H2,1-3H3,(H,30,33).

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

N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 492.02 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 19325798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).