2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-propan-2-ylpyrazole-4-carboxylate

C18H25N3O3 — CID 44573935

IUPAC2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-propan-2-ylpyrazole-4-carboxylate
SMILESCCOCCOC(=O)c1c(C(C)C)nn(-c2ccc(C)cc2)c1N
InChIInChI=1S/C18H25N3O3/c1-5-23-10-11-24-18(22)15-16(12(2)3)20-21(17(15)19)14-8-6-13(4)7-9-14/h6-9,12H,5,10-11,19H2,1-4H3
InChIKeyGGJUADFXXJVRMB-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.08
Rot. Bonds7

About 2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-propan-2-ylpyrazole-4-carboxylate

2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-propan-2-ylpyrazole-4-carboxylate (PubChem CID 44573935) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-propan-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-propan-2-ylpyrazole-4-carboxylate
PubChem CID44573935
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-propan-2-ylpyrazole-4-carboxylate
SMILESCCOCCOC(=O)c1c(C(C)C)nn(-c2ccc(C)cc2)c1N
InChIInChI=1S/C18H25N3O3/c1-5-23-10-11-24-18(22)15-16(12(2)3)20-21(17(15)19)14-8-6-13(4)7-9-14/h6-9,12H,5,10-11,19H2,1-4H3
InChIKeyGGJUADFXXJVRMB-UHFFFAOYSA-N
XLogP3.08
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 656964
1-(4-Aminophenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
CID 656966
Ethyl 5-amino-1-(4-methylphenyl)-1H-pyrazole-4-carboxylate
CID 703785
ethyl 3-amino-1-isobutyryl-5-phenyl-1H-pyrazole-4-carboxylate
CID 709310
ethyl 5-amino-1-benzyl-3-methyl-1H-pyrazole-4-carboxylate
CID 692341
3-amino-2,6-diphenylpyrano[4,3-c]pyrazol-4(2H)-one
CID 902166
3-amino-6-(4-methylphenyl)-2-phenylpyrano[4,3-c]pyrazol-4(2H)-one
CID 902164
5-Methyl-3-(4-trifluoromethyl-phenylamino)-1H-pyrazole-4-carboxylic acid ethyl ester
CID 10710291
ethyl 1-(4-tert-butylphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 23646849
Methyl 5-amino-3-methyl-1-phenylpyrazole-4-carboxylate
CID 5309817
Ethyl 7-methyl-4-oxo-3-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
CID 16108187
2-Ethoxyethyl 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylate
CID 44573824

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-propan-2-ylpyrazole-4-carboxylate?
The IUPAC name of 2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-propan-2-ylpyrazole-4-carboxylate (CID 44573935) is 2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-propan-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-propan-2-ylpyrazole-4-carboxylate?
The canonical SMILES for 2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-propan-2-ylpyrazole-4-carboxylate is CCOCCOC(=O)c1c(C(C)C)nn(-c2ccc(C)cc2)c1N.
What is the InChIKey of 2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-propan-2-ylpyrazole-4-carboxylate?
The InChIKey is GGJUADFXXJVRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-5-23-10-11-24-18(22)15-16(12(2)3)20-21(17(15)19)14-8-6-13(4)7-9-14/h6-9,12H,5,10-11,19H2,1-4H3.
What are the key properties of 2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-propan-2-ylpyrazole-4-carboxylate?
2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-propan-2-ylpyrazole-4-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-propan-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 44573935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).