(3R,4R)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3-methyl-3,4-dihydropyrazole-5-carbonyl chloride

C17H12Cl4N2O — CID 89258274

IUPAC(3R,4R)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3-methyl-3,4-dihydropyrazole-5-carbonyl chloride
SMILESC[C@@H]1[C@@H](c2ccc(Cl)cc2)C(C(=O)Cl)=NN1c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H12Cl4N2O/c1-9-15(10-2-4-11(18)5-3-10)16(17(21)24)22-23(9)14-7-6-12(19)8-13(14)20/h2-9,15H,1H3/t9-,15+/m1/s1
InChIKeyLREIYOXLUNKXHE-PSLIRLAXSA-N
MW402.11 g/mol
LogP5.76
Rot. Bonds3

About (3R,4R)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3-methyl-3,4-dihydropyrazole-5-carbonyl chloride

(3R,4R)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3-methyl-3,4-dihydropyrazole-5-carbonyl chloride (PubChem CID 89258274) has the molecular formula C17H12Cl4N2O and a molecular weight of 402.11 g/mol. Its IUPAC name is (3R,4R)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3-methyl-3,4-dihydropyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name(3R,4R)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3-methyl-3,4-dihydropyrazole-5-carbonyl chloride
PubChem CID89258274
Molecular FormulaC17H12Cl4N2O
Molecular Weight402.11 g/mol
Exact Mass399.97
IUPAC Name(3R,4R)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3-methyl-3,4-dihydropyrazole-5-carbonyl chloride
SMILESC[C@@H]1[C@@H](c2ccc(Cl)cc2)C(C(=O)Cl)=NN1c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H12Cl4N2O/c1-9-15(10-2-4-11(18)5-3-10)16(17(21)24)22-23(9)14-7-6-12(19)8-13(14)20/h2-9,15H,1H3/t9-,15+/m1/s1
InChIKeyLREIYOXLUNKXHE-PSLIRLAXSA-N
XLogP5.76
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.11
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3-methyl-3,4-dihydropyrazole-5-carbonyl chloride?
The IUPAC name of (3R,4R)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3-methyl-3,4-dihydropyrazole-5-carbonyl chloride (CID 89258274) is (3R,4R)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3-methyl-3,4-dihydropyrazole-5-carbonyl chloride.
What is the SMILES notation for (3R,4R)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3-methyl-3,4-dihydropyrazole-5-carbonyl chloride?
The canonical SMILES for (3R,4R)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3-methyl-3,4-dihydropyrazole-5-carbonyl chloride is C[C@@H]1[C@@H](c2ccc(Cl)cc2)C(C(=O)Cl)=NN1c1ccc(Cl)cc1Cl.
What is the InChIKey of (3R,4R)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3-methyl-3,4-dihydropyrazole-5-carbonyl chloride?
The InChIKey is LREIYOXLUNKXHE-PSLIRLAXSA-N. The full InChI is InChI=1S/C17H12Cl4N2O/c1-9-15(10-2-4-11(18)5-3-10)16(17(21)24)22-23(9)14-7-6-12(19)8-13(14)20/h2-9,15H,1H3/t9-,15+/m1/s1.
What are the key properties of (3R,4R)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3-methyl-3,4-dihydropyrazole-5-carbonyl chloride?
(3R,4R)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3-methyl-3,4-dihydropyrazole-5-carbonyl chloride has a molecular weight of 402.11 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3-methyl-3,4-dihydropyrazole-5-carbonyl chloride is sourced from PubChem (CID 89258274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).