prop-2-ynyl 3-amino-1-methylpyrazole-5-carboxylate

C8H9N3O2 — CID 130744045

IUPACprop-2-ynyl 3-amino-1-methylpyrazole-5-carboxylate
SMILESC#CCOC(=O)c1cc(N)nn1C
InChIInChI=1S/C8H9N3O2/c1-3-4-13-8(12)6-5-7(9)10-11(6)2/h1,5H,4H2,2H3,(H2,9,10)
InChIKeyCALRCORDQBNECV-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.21
Rot. Bonds2

About prop-2-ynyl 3-amino-1-methylpyrazole-5-carboxylate

prop-2-ynyl 3-amino-1-methylpyrazole-5-carboxylate (PubChem CID 130744045) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is prop-2-ynyl 3-amino-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 3-amino-1-methylpyrazole-5-carboxylate
PubChem CID130744045
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Nameprop-2-ynyl 3-amino-1-methylpyrazole-5-carboxylate
SMILESC#CCOC(=O)c1cc(N)nn1C
InChIInChI=1S/C8H9N3O2/c1-3-4-13-8(12)6-5-7(9)10-11(6)2/h1,5H,4H2,2H3,(H2,9,10)
InChIKeyCALRCORDQBNECV-UHFFFAOYSA-N
XLogP-0.21
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-amino-1-methylpyrazole-5-carboxylate?
The IUPAC name of prop-2-ynyl 3-amino-1-methylpyrazole-5-carboxylate (CID 130744045) is prop-2-ynyl 3-amino-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for prop-2-ynyl 3-amino-1-methylpyrazole-5-carboxylate?
The canonical SMILES for prop-2-ynyl 3-amino-1-methylpyrazole-5-carboxylate is C#CCOC(=O)c1cc(N)nn1C.
What is the InChIKey of prop-2-ynyl 3-amino-1-methylpyrazole-5-carboxylate?
The InChIKey is CALRCORDQBNECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-3-4-13-8(12)6-5-7(9)10-11(6)2/h1,5H,4H2,2H3,(H2,9,10).
What are the key properties of prop-2-ynyl 3-amino-1-methylpyrazole-5-carboxylate?
prop-2-ynyl 3-amino-1-methylpyrazole-5-carboxylate has a molecular weight of 179.18 g/mol, XLogP of -0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-amino-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 130744045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).