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

C7H9ClN4O — CID 136509824

IUPACprop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC#C)c1cn[nH]c1N
InChIInChI=1S/C7H8N4O.ClH/c1-2-3-12-7(9)5-4-10-11-6(5)8;/h1,4,9H,3H2,(H3,8,10,11);1H/b9-7-;
InChIKeyCKRXJBXLHJBPJC-VILQZVERSA-N
MW200.63 g/mol
LogP0.39
Rot. Bonds2

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

prop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate;hydrochloride (PubChem CID 136509824) has the molecular formula C7H9ClN4O and a molecular weight of 200.63 g/mol. Its IUPAC name is prop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate;hydrochloride.

Molecular Properties

Compound Nameprop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate;hydrochloride
PubChem CID136509824
Molecular FormulaC7H9ClN4O
Molecular Weight200.63 g/mol
Exact Mass200.05
IUPAC Nameprop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC#C)c1cn[nH]c1N
InChIInChI=1S/C7H8N4O.ClH/c1-2-3-12-7(9)5-4-10-11-6(5)8;/h1,4,9H,3H2,(H3,8,10,11);1H/b9-7-;
InChIKeyCKRXJBXLHJBPJC-VILQZVERSA-N
XLogP0.39
TPSA87.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.63
LogP ≤ 50.39
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;hydrochloride?
The IUPAC name of prop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate;hydrochloride (CID 136509824) is prop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate;hydrochloride.
What is the SMILES notation for prop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate;hydrochloride?
The canonical SMILES for prop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate;hydrochloride is Cl.[H]/N=C(\OCC#C)c1cn[nH]c1N.
What is the InChIKey of prop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate;hydrochloride?
The InChIKey is CKRXJBXLHJBPJC-VILQZVERSA-N. The full InChI is InChI=1S/C7H8N4O.ClH/c1-2-3-12-7(9)5-4-10-11-6(5)8;/h1,4,9H,3H2,(H3,8,10,11);1H/b9-7-;.
What are the key properties of prop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate;hydrochloride?
prop-2-ynyl 5-amino-1H-pyrazole-4-carboximidate;hydrochloride has a molecular weight of 200.63 g/mol, XLogP of 0.39, 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;hydrochloride is sourced from PubChem (CID 136509824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).