[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate

C15H16ClN3O3 — CID 135371295

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate
SMILESCCn1nc(C)c(C(=O)OCC(=O)c2ccccc2Cl)c1N
InChIInChI=1S/C15H16ClN3O3/c1-3-19-14(17)13(9(2)18-19)15(21)22-8-12(20)10-6-4-5-7-11(10)16/h4-7H,3,8,17H2,1-2H3
InChIKeyRQLHFZBJRTYLCY-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.49
Rot. Bonds5

About [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate

[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate (PubChem CID 135371295) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate
PubChem CID135371295
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate
SMILESCCn1nc(C)c(C(=O)OCC(=O)c2ccccc2Cl)c1N
InChIInChI=1S/C15H16ClN3O3/c1-3-19-14(17)13(9(2)18-19)15(21)22-8-12(20)10-6-4-5-7-11(10)16/h4-7H,3,8,17H2,1-2H3
InChIKeyRQLHFZBJRTYLCY-UHFFFAOYSA-N
XLogP2.49
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate (CID 135371295) is [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate is CCn1nc(C)c(C(=O)OCC(=O)c2ccccc2Cl)c1N.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate?
The InChIKey is RQLHFZBJRTYLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-3-19-14(17)13(9(2)18-19)15(21)22-8-12(20)10-6-4-5-7-11(10)16/h4-7H,3,8,17H2,1-2H3.
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate?
[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate has a molecular weight of 321.76 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135371295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).