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

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Related Compounds

5-O-ethyl 4-O-methyl (4R)-2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate
CID 683346
5-O-ethyl 4-O-methyl (4S)-2-(4-nitrophenyl)-3,4-dihydropyrazole-4,5-dicarboxylate
CID 7390179
methyl (4S)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate
CID 124530326
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
methyl 1-(4-chlorophenyl)-2,2-dimethylpyrrolidine-3-carboxylate
CID 117022975
methyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate
CID 10538912
methyl (2R)-1-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 42261094
N-[2-(4-chlorophenyl)-3-methyl-3,4-dihydropyrazol-5-yl]acetamide
CID 15580725
5-O-ethyl 4-O-(2-methylpropyl) 2-phenyl-3,4-dihydropyrazole-4,5-dicarboxylate
CID 23932161
methyl 5-chloro-1-formyl-2,3-dihydroindole-3-carboxylate
CID 101231670
methyl 3-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 54291648
methyl 3-(4-chlorophenyl)-2-oxo-1,3-oxazinane-4-carboxylate
CID 24976381

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).