2-(diaminomethyl)-5-methyl-1H-pyrazol-3-one

C5H10N4O — CID 154516031

IUPAC2-(diaminomethyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(C(N)N)[nH]1
InChIInChI=1S/C5H10N4O/c1-3-2-4(10)9(8-3)5(6)7/h2,5,8H,6-7H2,1H3
InChIKeyYLSXJDQSCFXRJJ-UHFFFAOYSA-N
MW142.16 g/mol
LogP-1.14
Rot. Bonds1

About 2-(diaminomethyl)-5-methyl-1H-pyrazol-3-one

2-(diaminomethyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 154516031) has the molecular formula C5H10N4O and a molecular weight of 142.16 g/mol. Its IUPAC name is 2-(diaminomethyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(diaminomethyl)-5-methyl-1H-pyrazol-3-one
PubChem CID154516031
Molecular FormulaC5H10N4O
Molecular Weight142.16 g/mol
Exact Mass142.09
IUPAC Name2-(diaminomethyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(C(N)N)[nH]1
InChIInChI=1S/C5H10N4O/c1-3-2-4(10)9(8-3)5(6)7/h2,5,8H,6-7H2,1H3
InChIKeyYLSXJDQSCFXRJJ-UHFFFAOYSA-N
XLogP-1.14
TPSA89.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(diaminomethyl)-5-methyl-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(diaminomethyl)-5-methyl-1H-pyrazol-3-one (CID 154516031) is 2-(diaminomethyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(diaminomethyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(diaminomethyl)-5-methyl-1H-pyrazol-3-one is Cc1cc(=O)n(C(N)N)[nH]1.
What is the InChIKey of 2-(diaminomethyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is YLSXJDQSCFXRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4O/c1-3-2-4(10)9(8-3)5(6)7/h2,5,8H,6-7H2,1H3.
What are the key properties of 2-(diaminomethyl)-5-methyl-1H-pyrazol-3-one?
2-(diaminomethyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 142.16 g/mol, XLogP of -1.14, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 154516031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).