prop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate

C7H8N4O — CID 136509825

IUPACprop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate
SMILES[H]/N=C(\OCC#C)c1cn[nH]c1N
InChIInChI=1S/C7H8N4O/c1-2-3-12-7(9)5-4-10-11-6(5)8/h1,4,9H,3H2,(H3,8,10,11)/b9-7-
InChIKeyXMKKYTWBCVGYGR-CLFYSBASSA-N
MW164.17 g/mol
LogP-0.03
Rot. Bonds2

About prop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate

prop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate (PubChem CID 136509825) has the molecular formula C7H8N4O and a molecular weight of 164.17 g/mol. Its IUPAC name is prop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate.

Molecular Properties

Compound Nameprop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate
PubChem CID136509825
Molecular FormulaC7H8N4O
Molecular Weight164.17 g/mol
Exact Mass164.07
IUPAC Nameprop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate
SMILES[H]/N=C(\OCC#C)c1cn[nH]c1N
InChIInChI=1S/C7H8N4O/c1-2-3-12-7(9)5-4-10-11-6(5)8/h1,4,9H,3H2,(H3,8,10,11)/b9-7-
InChIKeyXMKKYTWBCVGYGR-CLFYSBASSA-N
XLogP-0.03
TPSA87.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.17
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate?
The IUPAC name of prop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate (CID 136509825) is prop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate.
What is the SMILES notation for prop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate?
The canonical SMILES for prop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate is [H]/N=C(\OCC#C)c1cn[nH]c1N.
What is the InChIKey of prop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate?
The InChIKey is XMKKYTWBCVGYGR-CLFYSBASSA-N. The full InChI is InChI=1S/C7H8N4O/c1-2-3-12-7(9)5-4-10-11-6(5)8/h1,4,9H,3H2,(H3,8,10,11)/b9-7-.
What are the key properties of prop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate?
prop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate has a molecular weight of 164.17 g/mol, XLogP of -0.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate is sourced from PubChem (CID 136509825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).