ethyl 3-amino-1-prop-2-enylpyrazole-4-carboxylate

C9H13N3O2 — CID 90926301

IUPACethyl 3-amino-1-prop-2-enylpyrazole-4-carboxylate
SMILESC=CCn1cc(C(=O)OCC)c(N)n1
InChIInChI=1S/C9H13N3O2/c1-3-5-12-6-7(8(10)11-12)9(13)14-4-2/h3,6H,1,4-5H2,2H3,(H2,10,11)
InChIKeyXQIVUQNVERXCKU-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.83
Rot. Bonds4

About ethyl 3-amino-1-prop-2-enylpyrazole-4-carboxylate

ethyl 3-amino-1-prop-2-enylpyrazole-4-carboxylate (PubChem CID 90926301) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethyl 3-amino-1-prop-2-enylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-prop-2-enylpyrazole-4-carboxylate
PubChem CID90926301
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Nameethyl 3-amino-1-prop-2-enylpyrazole-4-carboxylate
SMILESC=CCn1cc(C(=O)OCC)c(N)n1
InChIInChI=1S/C9H13N3O2/c1-3-5-12-6-7(8(10)11-12)9(13)14-4-2/h3,6H,1,4-5H2,2H3,(H2,10,11)
InChIKeyXQIVUQNVERXCKU-UHFFFAOYSA-N
XLogP0.83
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-prop-2-enylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-1-prop-2-enylpyrazole-4-carboxylate (CID 90926301) is ethyl 3-amino-1-prop-2-enylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-prop-2-enylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-1-prop-2-enylpyrazole-4-carboxylate is C=CCn1cc(C(=O)OCC)c(N)n1.
What is the InChIKey of ethyl 3-amino-1-prop-2-enylpyrazole-4-carboxylate?
The InChIKey is XQIVUQNVERXCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-3-5-12-6-7(8(10)11-12)9(13)14-4-2/h3,6H,1,4-5H2,2H3,(H2,10,11).
What are the key properties of ethyl 3-amino-1-prop-2-enylpyrazole-4-carboxylate?
ethyl 3-amino-1-prop-2-enylpyrazole-4-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-prop-2-enylpyrazole-4-carboxylate is sourced from PubChem (CID 90926301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).