prop-2-enyl 3-amino-1H-pyrazole-5-carboxylate

C7H9N3O2 — CID 66862213

IUPACprop-2-enyl 3-amino-1H-pyrazole-5-carboxylate
SMILESC=CCOC(=O)c1cc(N)n[nH]1
InChIInChI=1S/C7H9N3O2/c1-2-3-12-7(11)5-4-6(8)10-9-5/h2,4H,1,3H2,(H3,8,9,10)
InChIKeyRYRJGENEUOOJLE-UHFFFAOYSA-N
MW167.17 g/mol
LogP0.33
Rot. Bonds3

About prop-2-enyl 3-amino-1H-pyrazole-5-carboxylate

prop-2-enyl 3-amino-1H-pyrazole-5-carboxylate (PubChem CID 66862213) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is prop-2-enyl 3-amino-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-amino-1H-pyrazole-5-carboxylate
PubChem CID66862213
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Nameprop-2-enyl 3-amino-1H-pyrazole-5-carboxylate
SMILESC=CCOC(=O)c1cc(N)n[nH]1
InChIInChI=1S/C7H9N3O2/c1-2-3-12-7(11)5-4-6(8)10-9-5/h2,4H,1,3H2,(H3,8,9,10)
InChIKeyRYRJGENEUOOJLE-UHFFFAOYSA-N
XLogP0.33
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 prop-2-enyl 3-amino-1H-pyrazole-5-carboxylate?
The IUPAC name of prop-2-enyl 3-amino-1H-pyrazole-5-carboxylate (CID 66862213) is prop-2-enyl 3-amino-1H-pyrazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 3-amino-1H-pyrazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 3-amino-1H-pyrazole-5-carboxylate is C=CCOC(=O)c1cc(N)n[nH]1.
What is the InChIKey of prop-2-enyl 3-amino-1H-pyrazole-5-carboxylate?
The InChIKey is RYRJGENEUOOJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-2-3-12-7(11)5-4-6(8)10-9-5/h2,4H,1,3H2,(H3,8,9,10).
What are the key properties of prop-2-enyl 3-amino-1H-pyrazole-5-carboxylate?
prop-2-enyl 3-amino-1H-pyrazole-5-carboxylate has a molecular weight of 167.17 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-amino-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 66862213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).