methyl (4R)-5-acetyl-2-(4-chlorophenyl)-3,4-dihydropyrazole-4-carboxylate

C13H13ClN2O3 — CID 683418

IUPACmethyl (4R)-5-acetyl-2-(4-chlorophenyl)-3,4-dihydropyrazole-4-carboxylate
SMILESCOC(=O)[C@@H]1CN(c2ccc(Cl)cc2)N=C1C(C)=O
InChIInChI=1S/C13H13ClN2O3/c1-8(17)12-11(13(18)19-2)7-16(15-12)10-5-3-9(14)4-6-10/h3-6,11H,7H2,1-2H3/t11-/m1/s1
InChIKeyZWAFNJOZQPLMBJ-LLVKDONJSA-N
MW280.71 g/mol
LogP1.89
Rot. Bonds3

About methyl (4R)-5-acetyl-2-(4-chlorophenyl)-3,4-dihydropyrazole-4-carboxylate

methyl (4R)-5-acetyl-2-(4-chlorophenyl)-3,4-dihydropyrazole-4-carboxylate (PubChem CID 683418) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is methyl (4R)-5-acetyl-2-(4-chlorophenyl)-3,4-dihydropyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-5-acetyl-2-(4-chlorophenyl)-3,4-dihydropyrazole-4-carboxylate
PubChem CID683418
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Namemethyl (4R)-5-acetyl-2-(4-chlorophenyl)-3,4-dihydropyrazole-4-carboxylate
SMILESCOC(=O)[C@@H]1CN(c2ccc(Cl)cc2)N=C1C(C)=O
InChIInChI=1S/C13H13ClN2O3/c1-8(17)12-11(13(18)19-2)7-16(15-12)10-5-3-9(14)4-6-10/h3-6,11H,7H2,1-2H3/t11-/m1/s1
InChIKeyZWAFNJOZQPLMBJ-LLVKDONJSA-N
XLogP1.89
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (4R)-5-acetyl-2-(4-chlorophenyl)-3,4-dihydropyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-5-acetyl-2-(4-chlorophenyl)-3,4-dihydropyrazole-4-carboxylate?
The IUPAC name of methyl (4R)-5-acetyl-2-(4-chlorophenyl)-3,4-dihydropyrazole-4-carboxylate (CID 683418) is methyl (4R)-5-acetyl-2-(4-chlorophenyl)-3,4-dihydropyrazole-4-carboxylate.
What is the SMILES notation for methyl (4R)-5-acetyl-2-(4-chlorophenyl)-3,4-dihydropyrazole-4-carboxylate?
The canonical SMILES for methyl (4R)-5-acetyl-2-(4-chlorophenyl)-3,4-dihydropyrazole-4-carboxylate is COC(=O)[C@@H]1CN(c2ccc(Cl)cc2)N=C1C(C)=O.
What is the InChIKey of methyl (4R)-5-acetyl-2-(4-chlorophenyl)-3,4-dihydropyrazole-4-carboxylate?
The InChIKey is ZWAFNJOZQPLMBJ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-8(17)12-11(13(18)19-2)7-16(15-12)10-5-3-9(14)4-6-10/h3-6,11H,7H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl (4R)-5-acetyl-2-(4-chlorophenyl)-3,4-dihydropyrazole-4-carboxylate?
methyl (4R)-5-acetyl-2-(4-chlorophenyl)-3,4-dihydropyrazole-4-carboxylate has a molecular weight of 280.71 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-5-acetyl-2-(4-chlorophenyl)-3,4-dihydropyrazole-4-carboxylate is sourced from PubChem (CID 683418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).