ethyl 5-(2-amino-5-methoxybenzoyl)-2-ethyl-3,4-dihydropyrazole-3-carboxylate

C16H21N3O4 — CID 44563775

IUPACethyl 5-(2-amino-5-methoxybenzoyl)-2-ethyl-3,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)C1CC(C(=O)c2cc(OC)ccc2N)=NN1CC
InChIInChI=1S/C16H21N3O4/c1-4-19-14(16(21)23-5-2)9-13(18-19)15(20)11-8-10(22-3)6-7-12(11)17/h6-8,14H,4-5,9,17H2,1-3H3
InChIKeyWJNZPFQADWOQDT-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.47
Rot. Bonds6

About ethyl 5-(2-amino-5-methoxybenzoyl)-2-ethyl-3,4-dihydropyrazole-3-carboxylate

ethyl 5-(2-amino-5-methoxybenzoyl)-2-ethyl-3,4-dihydropyrazole-3-carboxylate (PubChem CID 44563775) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl 5-(2-amino-5-methoxybenzoyl)-2-ethyl-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-amino-5-methoxybenzoyl)-2-ethyl-3,4-dihydropyrazole-3-carboxylate
PubChem CID44563775
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Nameethyl 5-(2-amino-5-methoxybenzoyl)-2-ethyl-3,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)C1CC(C(=O)c2cc(OC)ccc2N)=NN1CC
InChIInChI=1S/C16H21N3O4/c1-4-19-14(16(21)23-5-2)9-13(18-19)15(20)11-8-10(22-3)6-7-12(11)17/h6-8,14H,4-5,9,17H2,1-3H3
InChIKeyWJNZPFQADWOQDT-UHFFFAOYSA-N
XLogP1.47
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(2-amino-5-methoxybenzoyl)-2-(cyclohexanecarbonyl)-3,4-dihydropyrazole-3-carboxylate
CID 11361613
5-(2-amino-5-methoxybenzoyl)-2-(cyclohexanecarbonyl)-3,4-dihydropyrazole-3-carboxylic acid
CID 11176244
(2-amino-5-methoxyphenyl)-(1-methylpyrazol-4-yl)methanone
CID 116602543
(2-amino-5-methoxyphenyl)-(2,3-dimethylimidazol-4-yl)methanone
CID 114283501
(2-amino-5-methoxyphenyl)-(4-ethoxypiperidin-1-yl)methanone
CID 61218408
2-amino-5-methoxybenzoic acid;hydrochloride
CID 15618229
(2-amino-5-methoxyphenyl)-pyridin-2-ylmethanone
CID 105485471
propyl 2-amino-5-methoxybenzoate
CID 60837149
methyl 2-amino-5-methoxybenzoate
CID 13052275
2-amino-5-methoxybenzamide;ethane
CID 142071126
(2-amino-5-methoxyphenyl)-(2-methylthiophen-3-yl)methanone
CID 102839622
(2-amino-5-methoxyphenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone
CID 114670773

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-amino-5-methoxybenzoyl)-2-ethyl-3,4-dihydropyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-amino-5-methoxybenzoyl)-2-ethyl-3,4-dihydropyrazole-3-carboxylate (CID 44563775) is ethyl 5-(2-amino-5-methoxybenzoyl)-2-ethyl-3,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-amino-5-methoxybenzoyl)-2-ethyl-3,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-amino-5-methoxybenzoyl)-2-ethyl-3,4-dihydropyrazole-3-carboxylate is CCOC(=O)C1CC(C(=O)c2cc(OC)ccc2N)=NN1CC.
What is the InChIKey of ethyl 5-(2-amino-5-methoxybenzoyl)-2-ethyl-3,4-dihydropyrazole-3-carboxylate?
The InChIKey is WJNZPFQADWOQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-4-19-14(16(21)23-5-2)9-13(18-19)15(20)11-8-10(22-3)6-7-12(11)17/h6-8,14H,4-5,9,17H2,1-3H3.
What are the key properties of ethyl 5-(2-amino-5-methoxybenzoyl)-2-ethyl-3,4-dihydropyrazole-3-carboxylate?
ethyl 5-(2-amino-5-methoxybenzoyl)-2-ethyl-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-amino-5-methoxybenzoyl)-2-ethyl-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 44563775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).