5-[amino(methyl)amino]-4-chloro-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one

C12H10ClF3N4O — CID 21485873

IUPAC5-[amino(methyl)amino]-4-chloro-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCN(N)c1cnn(-c2ccc(C(F)(F)F)cc2)c(=O)c1Cl
InChIInChI=1S/C12H10ClF3N4O/c1-19(17)9-6-18-20(11(21)10(9)13)8-4-2-7(3-5-8)12(14,15)16/h2-6H,17H2,1H3
InChIKeyAPGXTZHCWKBUBN-UHFFFAOYSA-N
MW318.69 g/mol
LogP2.21
Rot. Bonds2

About 5-[amino(methyl)amino]-4-chloro-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one

5-[amino(methyl)amino]-4-chloro-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 21485873) has the molecular formula C12H10ClF3N4O and a molecular weight of 318.69 g/mol. Its IUPAC name is 5-[amino(methyl)amino]-4-chloro-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name5-[amino(methyl)amino]-4-chloro-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID21485873
Molecular FormulaC12H10ClF3N4O
Molecular Weight318.69 g/mol
Exact Mass318.05
IUPAC Name5-[amino(methyl)amino]-4-chloro-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCN(N)c1cnn(-c2ccc(C(F)(F)F)cc2)c(=O)c1Cl
InChIInChI=1S/C12H10ClF3N4O/c1-19(17)9-6-18-20(11(21)10(9)13)8-4-2-7(3-5-8)12(14,15)16/h2-6H,17H2,1H3
InChIKeyAPGXTZHCWKBUBN-UHFFFAOYSA-N
XLogP2.21
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.69
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[amino(methyl)amino]-4-chloro-2-[4-(trifluoromethyl)phenyl]pyridazin-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 5-[amino(methyl)amino]-4-chloro-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
The IUPAC name of 5-[amino(methyl)amino]-4-chloro-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one (CID 21485873) is 5-[amino(methyl)amino]-4-chloro-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 5-[amino(methyl)amino]-4-chloro-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
The canonical SMILES for 5-[amino(methyl)amino]-4-chloro-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one is CN(N)c1cnn(-c2ccc(C(F)(F)F)cc2)c(=O)c1Cl.
What is the InChIKey of 5-[amino(methyl)amino]-4-chloro-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is APGXTZHCWKBUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N4O/c1-19(17)9-6-18-20(11(21)10(9)13)8-4-2-7(3-5-8)12(14,15)16/h2-6H,17H2,1H3.
What are the key properties of 5-[amino(methyl)amino]-4-chloro-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
5-[amino(methyl)amino]-4-chloro-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 318.69 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino(methyl)amino]-4-chloro-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 21485873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).