ethyl 3-(2-amino-5-chlorobenzoyl)-1-ethylpyrazole-5-carboxylate

C15H16ClN3O3 — CID 44563874

IUPACethyl 3-(2-amino-5-chlorobenzoyl)-1-ethylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2cc(Cl)ccc2N)nn1CC
InChIInChI=1S/C15H16ClN3O3/c1-3-19-13(15(21)22-4-2)8-12(18-19)14(20)10-7-9(16)5-6-11(10)17/h5-8H,3-4,17H2,1-2H3
InChIKeyRNKILHLIGQKYMU-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.55
Rot. Bonds5

About ethyl 3-(2-amino-5-chlorobenzoyl)-1-ethylpyrazole-5-carboxylate

ethyl 3-(2-amino-5-chlorobenzoyl)-1-ethylpyrazole-5-carboxylate (PubChem CID 44563874) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is ethyl 3-(2-amino-5-chlorobenzoyl)-1-ethylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-amino-5-chlorobenzoyl)-1-ethylpyrazole-5-carboxylate
PubChem CID44563874
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Nameethyl 3-(2-amino-5-chlorobenzoyl)-1-ethylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2cc(Cl)ccc2N)nn1CC
InChIInChI=1S/C15H16ClN3O3/c1-3-19-13(15(21)22-4-2)8-12(18-19)14(20)10-7-9(16)5-6-11(10)17/h5-8H,3-4,17H2,1-2H3
InChIKeyRNKILHLIGQKYMU-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-5-chlorobenzoyl)-1-ethylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(2-amino-5-chlorobenzoyl)-1-ethylpyrazole-5-carboxylate (CID 44563874) is ethyl 3-(2-amino-5-chlorobenzoyl)-1-ethylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(2-amino-5-chlorobenzoyl)-1-ethylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(2-amino-5-chlorobenzoyl)-1-ethylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(=O)c2cc(Cl)ccc2N)nn1CC.
What is the InChIKey of ethyl 3-(2-amino-5-chlorobenzoyl)-1-ethylpyrazole-5-carboxylate?
The InChIKey is RNKILHLIGQKYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-3-19-13(15(21)22-4-2)8-12(18-19)14(20)10-7-9(16)5-6-11(10)17/h5-8H,3-4,17H2,1-2H3.
What are the key properties of ethyl 3-(2-amino-5-chlorobenzoyl)-1-ethylpyrazole-5-carboxylate?
ethyl 3-(2-amino-5-chlorobenzoyl)-1-ethylpyrazole-5-carboxylate has a molecular weight of 321.76 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-5-chlorobenzoyl)-1-ethylpyrazole-5-carboxylate is sourced from PubChem (CID 44563874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).