[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate

C30H24ClN3O5 — CID 16510900

About [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate

[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate (PubChem CID 16510900) has the molecular formula C30H24ClN3O5 and a molecular weight of 541.99 g/mol. Its IUPAC name is [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate.

Molecular Properties

• Compound Name: [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
• PubChem CID: 16510900
• Molecular Formula: C30H24ClN3O5
• Molecular Weight: 541.99 g/mol
• Exact Mass: 541.14
• IUPAC Name: [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
• SMILES: CN(C(=O)c1ccccc1C(=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1ccccc1
• InChI: InChI=1S/C30H24ClN3O5/c1-33(22-8-3-2-4-9-22)29(36)23-10-5-6-11-24(23)30(37)39-19-28(35)34-26(27-12-7-17-38-27)18-25(32-34)20-13-15-21(31)16-14-20/h2-17,26H,18-19H2,1H3
• InChIKey: QQJKHNBGNMMHOH-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 92.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.99
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate?

The IUPAC name of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate (CID 16510900) is [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate.

What is the SMILES notation for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate?

The canonical SMILES for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate is CN(C(=O)c1ccccc1C(=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1ccccc1.

What is the InChIKey of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate?

The InChIKey is QQJKHNBGNMMHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN3O5/c1-33(22-8-3-2-4-9-22)29(36)23-10-5-6-11-24(23)30(37)39-19-28(35)34-26(27-12-7-17-38-27)18-25(32-34)20-13-15-21(31)16-14-20/h2-17,26H,18-19H2,1H3.

What are the key properties of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate?

[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate has a molecular weight of 541.99 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate is sourced from PubChem (CID 16510900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).