(3S,4S)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carbonyl chloride

C18H14BrCl3N2O — CID 87118573

About (3S,4S)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carbonyl chloride

(3S,4S)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carbonyl chloride (PubChem CID 87118573) has the molecular formula C18H14BrCl3N2O and a molecular weight of 460.59 g/mol. Its IUPAC name is (3S,4S)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carbonyl chloride.

Molecular Properties

• Compound Name: (3S,4S)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carbonyl chloride
• PubChem CID: 87118573
• Molecular Formula: C18H14BrCl3N2O
• Molecular Weight: 460.59 g/mol
• Exact Mass: 457.94
• IUPAC Name: (3S,4S)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carbonyl chloride
• SMILES: CC[C@@H]1C(C(=O)Cl)=NN(c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C18H14BrCl3N2O/c1-2-13-16(18(22)25)23-24(15-8-7-12(20)9-14(15)21)17(13)10-3-5-11(19)6-4-10/h3-9,13,17H,2H2,1H3/t13-,17-/m1/s1
• InChIKey: RSSYWABJIMQGRG-CXAGYDPISA-N
• XLogP: 6.46
• TPSA: 32.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.59
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carbonyl chloride?

The IUPAC name of (3S,4S)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carbonyl chloride (CID 87118573) is (3S,4S)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carbonyl chloride.

What is the SMILES notation for (3S,4S)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carbonyl chloride?

The canonical SMILES for (3S,4S)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carbonyl chloride is CC[C@@H]1C(C(=O)Cl)=NN(c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(Br)cc1.

What is the InChIKey of (3S,4S)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carbonyl chloride?

The InChIKey is RSSYWABJIMQGRG-CXAGYDPISA-N. The full InChI is InChI=1S/C18H14BrCl3N2O/c1-2-13-16(18(22)25)23-24(15-8-7-12(20)9-14(15)21)17(13)10-3-5-11(19)6-4-10/h3-9,13,17H,2H2,1H3/t13-,17-/m1/s1.

What are the key properties of (3S,4S)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carbonyl chloride?

(3S,4S)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carbonyl chloride has a molecular weight of 460.59 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-3,4-dihydropyrazole-5-carbonyl chloride is sourced from PubChem (CID 87118573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).