(E)-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]prop-2-enamide

C31H31N3O4S — CID 19244285

About (E)-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]prop-2-enamide

(E)-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]prop-2-enamide (PubChem CID 19244285) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is (E)-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]prop-2-enamide
• PubChem CID: 19244285
• Molecular Formula: C31H31N3O4S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.20
• IUPAC Name: (E)-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]prop-2-enamide
• SMILES: CC1CC1c1ccc(CN(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)C2CCS(=O)(=O)C2)o1
• InChI: InChI=1S/C31H31N3O4S/c1-22-18-28(22)29-14-13-27(38-29)20-33(26-16-17-39(36,37)21-26)30(35)15-12-24-19-34(25-10-6-3-7-11-25)32-31(24)23-8-4-2-5-9-23/h2-15,19,22,26,28H,16-18,20-21H2,1H3/b15-12+
• InChIKey: GZNSCOJVZJSKMO-NTCAYCPXSA-N
• XLogP: 5.48
• TPSA: 85.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]prop-2-enamide (CID 19244285) is (E)-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]prop-2-enamide is CC1CC1c1ccc(CN(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)C2CCS(=O)(=O)C2)o1.

What is the InChIKey of (E)-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]prop-2-enamide?

The InChIKey is GZNSCOJVZJSKMO-NTCAYCPXSA-N. The full InChI is InChI=1S/C31H31N3O4S/c1-22-18-28(22)29-14-13-27(38-29)20-33(26-16-17-39(36,37)21-26)30(35)15-12-24-19-34(25-10-6-3-7-11-25)32-31(24)23-8-4-2-5-9-23/h2-15,19,22,26,28H,16-18,20-21H2,1H3/b15-12+.

What are the key properties of (E)-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]prop-2-enamide?

(E)-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]prop-2-enamide has a molecular weight of 541.67 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 19244285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).