[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C21H20Cl2N2O4 — CID 25340193

About [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 25340193) has the molecular formula C21H20Cl2N2O4 and a molecular weight of 435.31 g/mol. Its IUPAC name is [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
• PubChem CID: 25340193
• Molecular Formula: C21H20Cl2N2O4
• Molecular Weight: 435.31 g/mol
• Exact Mass: 434.08
• IUPAC Name: [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
• SMILES: Cc1ccc(C2=NN(C(=O)COC(=O)[C@@]3(C)CC3(Cl)Cl)[C@H](c3ccco3)C2)cc1
• InChI: InChI=1S/C21H20Cl2N2O4/c1-13-5-7-14(8-6-13)15-10-16(17-4-3-9-28-17)25(24-15)18(26)11-29-19(27)20(2)12-21(20,22)23/h3-9,16H,10-12H2,1-2H3/t16-,20+/m0/s1
• InChIKey: OJZMXUFSQYIEOJ-OXJNMPFZSA-N
• XLogP: 4.39
• TPSA: 72.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.31
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?

The IUPAC name of [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 25340193) is [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

What is the SMILES notation for [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?

The canonical SMILES for [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is Cc1ccc(C2=NN(C(=O)COC(=O)[C@@]3(C)CC3(Cl)Cl)[C@H](c3ccco3)C2)cc1.

What is the InChIKey of [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?

The InChIKey is OJZMXUFSQYIEOJ-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H20Cl2N2O4/c1-13-5-7-14(8-6-13)15-10-16(17-4-3-9-28-17)25(24-15)18(26)11-29-19(27)20(2)12-21(20,22)23/h3-9,16H,10-12H2,1-2H3/t16-,20+/m0/s1.

What are the key properties of [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?

[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 435.31 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 25340193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).