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

C15H11Cl3N2OS — CID 87775218

IUPAC(3R,4R)-2-(2,4-dichlorophenyl)-4-methyl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carbonyl chloride
SMILESC[C@H]1C(C(=O)Cl)=NN(c2ccc(Cl)cc2Cl)[C@H]1c1cccs1
InChIInChI=1S/C15H11Cl3N2OS/c1-8-13(15(18)21)19-20(14(8)12-3-2-6-22-12)11-5-4-9(16)7-10(11)17/h2-8,14H,1H3/t8-,14+/m0/s1
InChIKeyFLOIMIDXPUEIHO-RMLUDKJBSA-N
MW373.69 g/mol
LogP5.37
Rot. Bonds3

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

(3R,4R)-2-(2,4-dichlorophenyl)-4-methyl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carbonyl chloride (PubChem CID 87775218) has the molecular formula C15H11Cl3N2OS and a molecular weight of 373.69 g/mol. Its IUPAC name is (3R,4R)-2-(2,4-dichlorophenyl)-4-methyl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name(3R,4R)-2-(2,4-dichlorophenyl)-4-methyl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carbonyl chloride
PubChem CID87775218
Molecular FormulaC15H11Cl3N2OS
Molecular Weight373.69 g/mol
Exact Mass371.97
IUPAC Name(3R,4R)-2-(2,4-dichlorophenyl)-4-methyl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carbonyl chloride
SMILESC[C@H]1C(C(=O)Cl)=NN(c2ccc(Cl)cc2Cl)[C@H]1c1cccs1
InChIInChI=1S/C15H11Cl3N2OS/c1-8-13(15(18)21)19-20(14(8)12-3-2-6-22-12)11-5-4-9(16)7-10(11)17/h2-8,14H,1H3/t8-,14+/m0/s1
InChIKeyFLOIMIDXPUEIHO-RMLUDKJBSA-N
XLogP5.37
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.69
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-(2,4-dichlorophenyl)-4-methyl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carbonyl chloride?
The IUPAC name of (3R,4R)-2-(2,4-dichlorophenyl)-4-methyl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carbonyl chloride (CID 87775218) is (3R,4R)-2-(2,4-dichlorophenyl)-4-methyl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carbonyl chloride.
What is the SMILES notation for (3R,4R)-2-(2,4-dichlorophenyl)-4-methyl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carbonyl chloride?
The canonical SMILES for (3R,4R)-2-(2,4-dichlorophenyl)-4-methyl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carbonyl chloride is C[C@H]1C(C(=O)Cl)=NN(c2ccc(Cl)cc2Cl)[C@H]1c1cccs1.
What is the InChIKey of (3R,4R)-2-(2,4-dichlorophenyl)-4-methyl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carbonyl chloride?
The InChIKey is FLOIMIDXPUEIHO-RMLUDKJBSA-N. The full InChI is InChI=1S/C15H11Cl3N2OS/c1-8-13(15(18)21)19-20(14(8)12-3-2-6-22-12)11-5-4-9(16)7-10(11)17/h2-8,14H,1H3/t8-,14+/m0/s1.
What are the key properties of (3R,4R)-2-(2,4-dichlorophenyl)-4-methyl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carbonyl chloride?
(3R,4R)-2-(2,4-dichlorophenyl)-4-methyl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carbonyl chloride has a molecular weight of 373.69 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-(2,4-dichlorophenyl)-4-methyl-3-thiophen-2-yl-3,4-dihydropyrazole-5-carbonyl chloride is sourced from PubChem (CID 87775218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).