ethyl 3-(2-amino-4-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylate

C12H12ClN3O3 — CID 21473963

IUPACethyl 3-(2-amino-4-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2N)[nH][nH]c1=O
InChIInChI=1S/C12H12ClN3O3/c1-2-19-12(18)9-10(15-16-11(9)17)7-4-3-6(13)5-8(7)14/h3-5H,2,14H2,1H3,(H2,15,16,17)
InChIKeyYGPAFNNQLWIXFA-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.78
Rot. Bonds3

About ethyl 3-(2-amino-4-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylate

ethyl 3-(2-amino-4-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylate (PubChem CID 21473963) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is ethyl 3-(2-amino-4-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-amino-4-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylate
PubChem CID21473963
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Nameethyl 3-(2-amino-4-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2N)[nH][nH]c1=O
InChIInChI=1S/C12H12ClN3O3/c1-2-19-12(18)9-10(15-16-11(9)17)7-4-3-6(13)5-8(7)14/h3-5H,2,14H2,1H3,(H2,15,16,17)
InChIKeyYGPAFNNQLWIXFA-UHFFFAOYSA-N
XLogP1.78
TPSA100.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 3-methyl-5-oxo-1,2-dihydropyrazole-4-carboxylate
CID 11389644
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
(2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate
CID 60642858
ethyl 4-chloro-6-(4-chlorophenyl)-5-ethyl-2-oxo-1H-pyridine-3-carboxylate
CID 118278384
ethyl 2-(2,4-dichlorophenyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 141399849
ethoxymethyl 2-amino-4-chlorobenzoate
CID 65369666
ethyl 5-(2-amino-4-chlorobenzoyl)-2H-triazole-4-carboxylate
CID 18358857
ethyl 5-chloro-2-(6-oxo-1H-pyridin-2-yl)benzoate
CID 122358417
ethyl 2,4,6-trichlorobenzoate
CID 91733956
ethyl 4-amino-3-chloro-6-(2,4-dichlorophenyl)pyridine-2-carboxylate
CID 22677283
ethyl 5-(2,5-dichlorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 133093124

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-4-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(2-amino-4-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylate (CID 21473963) is ethyl 3-(2-amino-4-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(2-amino-4-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(2-amino-4-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2N)[nH][nH]c1=O.
What is the InChIKey of ethyl 3-(2-amino-4-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylate?
The InChIKey is YGPAFNNQLWIXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-2-19-12(18)9-10(15-16-11(9)17)7-4-3-6(13)5-8(7)14/h3-5H,2,14H2,1H3,(H2,15,16,17).
What are the key properties of ethyl 3-(2-amino-4-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylate?
ethyl 3-(2-amino-4-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylate has a molecular weight of 281.70 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-4-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylate is sourced from PubChem (CID 21473963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).