1,2-diaminopyrazol-3-one

C3H6N4O — CID 23104212

IUPAC1,2-diaminopyrazol-3-one
SMILESNn1ccc(=O)n1N
InChIInChI=1S/C3H6N4O/c4-6-2-1-3(8)7(6)5/h1-2H,4-5H2
InChIKeyCGTLETDPIREDMQ-UHFFFAOYSA-N
MW114.11 g/mol
LogP-1.92
Rot. Bonds

About 1,2-diaminopyrazol-3-one

1,2-diaminopyrazol-3-one (PubChem CID 23104212) has the molecular formula C3H6N4O and a molecular weight of 114.11 g/mol. Its IUPAC name is 1,2-diaminopyrazol-3-one.

Molecular Properties

Compound Name1,2-diaminopyrazol-3-one
PubChem CID23104212
Molecular FormulaC3H6N4O
Molecular Weight114.11 g/mol
Exact Mass114.05
IUPAC Name1,2-diaminopyrazol-3-one
SMILESNn1ccc(=O)n1N
InChIInChI=1S/C3H6N4O/c4-6-2-1-3(8)7(6)5/h1-2H,4-5H2
InChIKeyCGTLETDPIREDMQ-UHFFFAOYSA-N
XLogP-1.92
TPSA78.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.11
LogP ≤ 5-1.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,2-diaminopyrazol-3-one?
The IUPAC name of 1,2-diaminopyrazol-3-one (CID 23104212) is 1,2-diaminopyrazol-3-one.
What is the SMILES notation for 1,2-diaminopyrazol-3-one?
The canonical SMILES for 1,2-diaminopyrazol-3-one is Nn1ccc(=O)n1N.
What is the InChIKey of 1,2-diaminopyrazol-3-one?
The InChIKey is CGTLETDPIREDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N4O/c4-6-2-1-3(8)7(6)5/h1-2H,4-5H2.
What are the key properties of 1,2-diaminopyrazol-3-one?
1,2-diaminopyrazol-3-one has a molecular weight of 114.11 g/mol, XLogP of -1.92, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diaminopyrazol-3-one is sourced from PubChem (CID 23104212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).