[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate

C27H20ClN3O6 — CID 25388355

About [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate

[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate (PubChem CID 25388355) has the molecular formula C27H20ClN3O6 and a molecular weight of 517.93 g/mol. Its IUPAC name is [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate.

Molecular Properties

• Compound Name: [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
• PubChem CID: 25388355
• Molecular Formula: C27H20ClN3O6
• Molecular Weight: 517.93 g/mol
• Exact Mass: 517.10
• IUPAC Name: [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
• SMILES: O=C(Nc1ccccc1C(=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)c1ccco1
• InChI: InChI=1S/C27H20ClN3O6/c28-18-11-9-17(10-12-18)21-15-22(23-7-3-13-35-23)31(30-21)25(32)16-37-27(34)19-5-1-2-6-20(19)29-26(33)24-8-4-14-36-24/h1-14,22H,15-16H2,(H,29,33)/t22-/m0/s1
• InChIKey: VUAFVAFPXKCKBH-QFIPXVFZSA-N
• XLogP: 5.31
• TPSA: 114.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.93
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate (CID 25388355) is [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate.

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

The canonical SMILES for [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate is O=C(Nc1ccccc1C(=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)c1ccco1.

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

The InChIKey is VUAFVAFPXKCKBH-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H20ClN3O6/c28-18-11-9-17(10-12-18)21-15-22(23-7-3-13-35-23)31(30-21)25(32)16-37-27(34)19-5-1-2-6-20(19)29-26(33)24-8-4-14-36-24/h1-14,22H,15-16H2,(H,29,33)/t22-/m0/s1.

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

[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate has a molecular weight of 517.93 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate is sourced from PubChem (CID 25388355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).