[3-[3-(dimethylamino)phenyl]-4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate

C31H28N4O4 — CID 42838107

About [3-[3-(dimethylamino)phenyl]-4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate

[3-[3-(dimethylamino)phenyl]-4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate (PubChem CID 42838107) has the molecular formula C31H28N4O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is [3-[3-(dimethylamino)phenyl]-4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate.

Molecular Properties

• Compound Name: [3-[3-(dimethylamino)phenyl]-4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
• PubChem CID: 42838107
• Molecular Formula: C31H28N4O4
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.21
• IUPAC Name: [3-[3-(dimethylamino)phenyl]-4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
• SMILES: CC(=O)Oc1c(-c2ccc(NC(=O)c3ccco3)cc2)c(-c2cccc(N(C)C)c2)nn1-c1cccc(C)c1
• InChI: InChI=1S/C31H28N4O4/c1-20-8-5-11-26(18-20)35-31(39-21(2)36)28(29(33-35)23-9-6-10-25(19-23)34(3)4)22-13-15-24(16-14-22)32-30(37)27-12-7-17-38-27/h5-19H,1-4H3,(H,32,37)
• InChIKey: IFEDNQQPZFWIJR-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 89.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[3-(dimethylamino)phenyl]-4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate?

The IUPAC name of [3-[3-(dimethylamino)phenyl]-4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate (CID 42838107) is [3-[3-(dimethylamino)phenyl]-4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate.

What is the SMILES notation for [3-[3-(dimethylamino)phenyl]-4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate?

The canonical SMILES for [3-[3-(dimethylamino)phenyl]-4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)c3ccco3)cc2)c(-c2cccc(N(C)C)c2)nn1-c1cccc(C)c1.

What is the InChIKey of [3-[3-(dimethylamino)phenyl]-4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate?

The InChIKey is IFEDNQQPZFWIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O4/c1-20-8-5-11-26(18-20)35-31(39-21(2)36)28(29(33-35)23-9-6-10-25(19-23)34(3)4)22-13-15-24(16-14-22)32-30(37)27-12-7-17-38-27/h5-19H,1-4H3,(H,32,37).

What are the key properties of [3-[3-(dimethylamino)phenyl]-4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate?

[3-[3-(dimethylamino)phenyl]-4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate has a molecular weight of 520.59 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(dimethylamino)phenyl]-4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 42838107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).