1-phenylethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate

C15H19N3O2 — CID 66117831

IUPAC1-phenylethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1nn(C)c(C(=O)OC(C)c2ccccc2)c1N
InChIInChI=1S/C15H19N3O2/c1-4-12-13(16)14(18(3)17-12)15(19)20-10(2)11-8-6-5-7-9-11/h5-10H,4,16H2,1-3H3
InChIKeyFEHBJKIKKUHHLM-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.48
Rot. Bonds4

About 1-phenylethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate

1-phenylethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate (PubChem CID 66117831) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-phenylethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name1-phenylethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
PubChem CID66117831
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-phenylethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1nn(C)c(C(=O)OC(C)c2ccccc2)c1N
InChIInChI=1S/C15H19N3O2/c1-4-12-13(16)14(18(3)17-12)15(19)20-10(2)11-8-6-5-7-9-11/h5-10H,4,16H2,1-3H3
InChIKeyFEHBJKIKKUHHLM-UHFFFAOYSA-N
XLogP2.48
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of 1-phenylethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate (CID 66117831) is 1-phenylethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for 1-phenylethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for 1-phenylethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate is CCc1nn(C)c(C(=O)OC(C)c2ccccc2)c1N.
What is the InChIKey of 1-phenylethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The InChIKey is FEHBJKIKKUHHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-4-12-13(16)14(18(3)17-12)15(19)20-10(2)11-8-6-5-7-9-11/h5-10H,4,16H2,1-3H3.
What are the key properties of 1-phenylethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
1-phenylethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate has a molecular weight of 273.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 66117831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).