ethyl 3-amino-1-(2-butoxy-2-oxoethyl)pyrazole-4-carboxylate

C12H19N3O4 — CID 130324874

IUPACethyl 3-amino-1-(2-butoxy-2-oxoethyl)pyrazole-4-carboxylate
SMILESCCCCOC(=O)Cn1cc(C(=O)OCC)c(N)n1
InChIInChI=1S/C12H19N3O4/c1-3-5-6-19-10(16)8-15-7-9(11(13)14-15)12(17)18-4-2/h7H,3-6,8H2,1-2H3,(H2,13,14)
InChIKeyFMDPCKZAZLNIQT-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.99
Rot. Bonds7

About ethyl 3-amino-1-(2-butoxy-2-oxoethyl)pyrazole-4-carboxylate

ethyl 3-amino-1-(2-butoxy-2-oxoethyl)pyrazole-4-carboxylate (PubChem CID 130324874) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl 3-amino-1-(2-butoxy-2-oxoethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-(2-butoxy-2-oxoethyl)pyrazole-4-carboxylate
PubChem CID130324874
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Nameethyl 3-amino-1-(2-butoxy-2-oxoethyl)pyrazole-4-carboxylate
SMILESCCCCOC(=O)Cn1cc(C(=O)OCC)c(N)n1
InChIInChI=1S/C12H19N3O4/c1-3-5-6-19-10(16)8-15-7-9(11(13)14-15)12(17)18-4-2/h7H,3-6,8H2,1-2H3,(H2,13,14)
InChIKeyFMDPCKZAZLNIQT-UHFFFAOYSA-N
XLogP0.99
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl 3-amino-1-(2-butoxy-2-oxoethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-1-(2-butoxy-2-oxoethyl)pyrazole-4-carboxylate (CID 130324874) is ethyl 3-amino-1-(2-butoxy-2-oxoethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-(2-butoxy-2-oxoethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-1-(2-butoxy-2-oxoethyl)pyrazole-4-carboxylate is CCCCOC(=O)Cn1cc(C(=O)OCC)c(N)n1.
What is the InChIKey of ethyl 3-amino-1-(2-butoxy-2-oxoethyl)pyrazole-4-carboxylate?
The InChIKey is FMDPCKZAZLNIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-3-5-6-19-10(16)8-15-7-9(11(13)14-15)12(17)18-4-2/h7H,3-6,8H2,1-2H3,(H2,13,14).
What are the key properties of ethyl 3-amino-1-(2-butoxy-2-oxoethyl)pyrazole-4-carboxylate?
ethyl 3-amino-1-(2-butoxy-2-oxoethyl)pyrazole-4-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-(2-butoxy-2-oxoethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 130324874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).