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

C16H20ClN3O3 — CID 44573827

IUPAC2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-ethylpyrazole-4-carboxylate
SMILESCCOCCOC(=O)c1c(CC)nn(-c2ccc(Cl)cc2)c1N
InChIInChI=1S/C16H20ClN3O3/c1-3-13-14(16(21)23-10-9-22-4-2)15(18)20(19-13)12-7-5-11(17)6-8-12/h5-8H,3-4,9-10,18H2,1-2H3
InChIKeyNOZGTXGJJCFSCM-UHFFFAOYSA-N
MW337.81 g/mol
LogP2.86
Rot. Bonds7

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

2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-ethylpyrazole-4-carboxylate (PubChem CID 44573827) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is 2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-ethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-ethylpyrazole-4-carboxylate
PubChem CID44573827
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Name2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-ethylpyrazole-4-carboxylate
SMILESCCOCCOC(=O)c1c(CC)nn(-c2ccc(Cl)cc2)c1N
InChIInChI=1S/C16H20ClN3O3/c1-3-13-14(16(21)23-10-9-22-4-2)15(18)20(19-13)12-7-5-11(17)6-8-12/h5-8H,3-4,9-10,18H2,1-2H3
InChIKeyNOZGTXGJJCFSCM-UHFFFAOYSA-N
XLogP2.86
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-ethylpyrazole-4-carboxylate?
The IUPAC name of 2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-ethylpyrazole-4-carboxylate (CID 44573827) is 2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-ethylpyrazole-4-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-ethylpyrazole-4-carboxylate?
The canonical SMILES for 2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-ethylpyrazole-4-carboxylate is CCOCCOC(=O)c1c(CC)nn(-c2ccc(Cl)cc2)c1N.
What is the InChIKey of 2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-ethylpyrazole-4-carboxylate?
The InChIKey is NOZGTXGJJCFSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c1-3-13-14(16(21)23-10-9-22-4-2)15(18)20(19-13)12-7-5-11(17)6-8-12/h5-8H,3-4,9-10,18H2,1-2H3.
What are the key properties of 2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-ethylpyrazole-4-carboxylate?
2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-ethylpyrazole-4-carboxylate has a molecular weight of 337.81 g/mol, XLogP of 2.86, 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-ethylpyrazole-4-carboxylate is sourced from PubChem (CID 44573827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).