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

C17H22ClN3O3 — CID 44573828

IUPAC2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-propan-2-ylpyrazole-4-carboxylate
SMILESCCOCCOC(=O)c1c(C(C)C)nn(-c2ccc(Cl)cc2)c1N
InChIInChI=1S/C17H22ClN3O3/c1-4-23-9-10-24-17(22)14-15(11(2)3)20-21(16(14)19)13-7-5-12(18)6-8-13/h5-8,11H,4,9-10,19H2,1-3H3
InChIKeyQAYCDBJLLJWQNN-UHFFFAOYSA-N
MW351.83 g/mol
LogP3.42
Rot. Bonds7

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

2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-propan-2-ylpyrazole-4-carboxylate (PubChem CID 44573828) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is 2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-propan-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-propan-2-ylpyrazole-4-carboxylate
PubChem CID44573828
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-propan-2-ylpyrazole-4-carboxylate
SMILESCCOCCOC(=O)c1c(C(C)C)nn(-c2ccc(Cl)cc2)c1N
InChIInChI=1S/C17H22ClN3O3/c1-4-23-9-10-24-17(22)14-15(11(2)3)20-21(16(14)19)13-7-5-12(18)6-8-13/h5-8,11H,4,9-10,19H2,1-3H3
InChIKeyQAYCDBJLLJWQNN-UHFFFAOYSA-N
XLogP3.42
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.42
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

ethyl 5-amino-1-(3-chlorobenzyl)-3-methyl-1H-pyrazole-4-carboxylate
CID 2864438
3-amino-6-(4-chlorophenyl)-7-methyl-2-phenylpyrano[4,3-c]pyrazol-4(2H)-one
CID 1214727
Ethyl 1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2741913
Methyl 5-amino-3-methyl-1-phenylpyrazole-4-carboxylate
CID 5309817
2-Ethoxyethyl 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylate
CID 44573824
2-Ethoxyethyl 5-amino-1-phenyl-3-propan-2-ylpyrazole-4-carboxylate
CID 44573825
2-Ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 44573826
2-Ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-ethylpyrazole-4-carboxylate
CID 44573827
2-Ethoxyethyl 5-amino-3-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 44573860
2-Ethoxyethyl 5-amino-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carboxylate
CID 44573933
2-Ethoxyethyl 5-amino-1-(4-methylphenyl)-3-propan-2-ylpyrazole-4-carboxylate
CID 44573935
2-Ethoxyethyl 5-amino-1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carboxylate
CID 44573937

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-propan-2-ylpyrazole-4-carboxylate?
The IUPAC name of 2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-propan-2-ylpyrazole-4-carboxylate (CID 44573828) is 2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-propan-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-propan-2-ylpyrazole-4-carboxylate?
The canonical SMILES for 2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-propan-2-ylpyrazole-4-carboxylate is CCOCCOC(=O)c1c(C(C)C)nn(-c2ccc(Cl)cc2)c1N.
What is the InChIKey of 2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-propan-2-ylpyrazole-4-carboxylate?
The InChIKey is QAYCDBJLLJWQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-4-23-9-10-24-17(22)14-15(11(2)3)20-21(16(14)19)13-7-5-12(18)6-8-13/h5-8,11H,4,9-10,19H2,1-3H3.
What are the key properties of 2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-propan-2-ylpyrazole-4-carboxylate?
2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-propan-2-ylpyrazole-4-carboxylate has a molecular weight of 351.83 g/mol, XLogP of 3.42, 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-chlorophenyl)-3-propan-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 44573828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).