4-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

C12H8ClF3N4O — CID 146218732

IUPAC4-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3ccc(Cl)nc3C2)c1C(F)(F)F
InChIInChI=1S/C12H8ClF3N4O/c13-9-2-1-6-4-20(5-7(6)18-9)8-3-17-19-11(21)10(8)12(14,15)16/h1-3H,4-5H2,(H,19,21)
InChIKeyKUHMNUCCNIVXSY-UHFFFAOYSA-N
MW316.67 g/mol
LogP2.36
Rot. Bonds1

About 4-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one

4-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218732) has the molecular formula C12H8ClF3N4O and a molecular weight of 316.67 g/mol. Its IUPAC name is 4-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218732
Molecular FormulaC12H8ClF3N4O
Molecular Weight316.67 g/mol
Exact Mass316.03
IUPAC Name4-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2Cc3ccc(Cl)nc3C2)c1C(F)(F)F
InChIInChI=1S/C12H8ClF3N4O/c13-9-2-1-6-4-20(5-7(6)18-9)8-3-17-19-11(21)10(8)12(14,15)16/h1-3H,4-5H2,(H,19,21)
InChIKeyKUHMNUCCNIVXSY-UHFFFAOYSA-N
XLogP2.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.67
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-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 4-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218732) is 4-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is O=c1[nH]ncc(N2Cc3ccc(Cl)nc3C2)c1C(F)(F)F.
What is the InChIKey of 4-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is KUHMNUCCNIVXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N4O/c13-9-2-1-6-4-20(5-7(6)18-9)8-3-17-19-11(21)10(8)12(14,15)16/h1-3H,4-5H2,(H,19,21).
What are the key properties of 4-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 316.67 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).