pyrazol-3-one;dihydrochloride

C3H4Cl2N2O — CID 141203789

IUPACpyrazol-3-one;dihydrochloride
SMILESCl.Cl.O=C1C=CN=N1
InChIInChI=1S/C3H2N2O.2ClH/c6-3-1-2-4-5-3;;/h1-2H;2*1H
InChIKeyNXXYWIHKTNPSBK-UHFFFAOYSA-N
MW154.98 g/mol
LogP1.34
Rot. Bonds

About pyrazol-3-one;dihydrochloride

pyrazol-3-one;dihydrochloride (PubChem CID 141203789) has the molecular formula C3H4Cl2N2O and a molecular weight of 154.98 g/mol. Its IUPAC name is pyrazol-3-one;dihydrochloride.

Molecular Properties

Compound Namepyrazol-3-one;dihydrochloride
PubChem CID141203789
Molecular FormulaC3H4Cl2N2O
Molecular Weight154.98 g/mol
Exact Mass153.97
IUPAC Namepyrazol-3-one;dihydrochloride
SMILESCl.Cl.O=C1C=CN=N1
InChIInChI=1S/C3H2N2O.2ClH/c6-3-1-2-4-5-3;;/h1-2H;2*1H
InChIKeyNXXYWIHKTNPSBK-UHFFFAOYSA-N
XLogP1.34
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.98
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of pyrazol-3-one;dihydrochloride?
The IUPAC name of pyrazol-3-one;dihydrochloride (CID 141203789) is pyrazol-3-one;dihydrochloride.
What is the SMILES notation for pyrazol-3-one;dihydrochloride?
The canonical SMILES for pyrazol-3-one;dihydrochloride is Cl.Cl.O=C1C=CN=N1.
What is the InChIKey of pyrazol-3-one;dihydrochloride?
The InChIKey is NXXYWIHKTNPSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N2O.2ClH/c6-3-1-2-4-5-3;;/h1-2H;2*1H.
What are the key properties of pyrazol-3-one;dihydrochloride?
pyrazol-3-one;dihydrochloride has a molecular weight of 154.98 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazol-3-one;dihydrochloride is sourced from PubChem (CID 141203789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).