4-[1-(1H-indazol-5-ylmethyl)-6-oxopyridazin-3-yl]benzonitrile

C19H13N5O — CID 59849729

IUPAC4-[1-(1H-indazol-5-ylmethyl)-6-oxopyridazin-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(=O)n(Cc3ccc4[nH]ncc4c3)n2)cc1
InChIInChI=1S/C19H13N5O/c20-10-13-1-4-15(5-2-13)18-7-8-19(25)24(23-18)12-14-3-6-17-16(9-14)11-21-22-17/h1-9,11H,12H2,(H,21,22)
InChIKeyNEMPBFYDJNTBRA-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.71
Rot. Bonds3

About 4-[1-(1H-indazol-5-ylmethyl)-6-oxopyridazin-3-yl]benzonitrile

4-[1-(1H-indazol-5-ylmethyl)-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 59849729) has the molecular formula C19H13N5O and a molecular weight of 327.35 g/mol. Its IUPAC name is 4-[1-(1H-indazol-5-ylmethyl)-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(1H-indazol-5-ylmethyl)-6-oxopyridazin-3-yl]benzonitrile
PubChem CID59849729
Molecular FormulaC19H13N5O
Molecular Weight327.35 g/mol
Exact Mass327.11
IUPAC Name4-[1-(1H-indazol-5-ylmethyl)-6-oxopyridazin-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(=O)n(Cc3ccc4[nH]ncc4c3)n2)cc1
InChIInChI=1S/C19H13N5O/c20-10-13-1-4-15(5-2-13)18-7-8-19(25)24(23-18)12-14-3-6-17-16(9-14)11-21-22-17/h1-9,11H,12H2,(H,21,22)
InChIKeyNEMPBFYDJNTBRA-UHFFFAOYSA-N
XLogP2.71
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-(1H-indazol-5-ylmethyl)-6-oxopyridazin-3-yl]benzonitrile 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-[1-(1H-indazol-5-ylmethyl)-6-oxopyridazin-3-yl]benzonitrile?
The IUPAC name of 4-[1-(1H-indazol-5-ylmethyl)-6-oxopyridazin-3-yl]benzonitrile (CID 59849729) is 4-[1-(1H-indazol-5-ylmethyl)-6-oxopyridazin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-(1H-indazol-5-ylmethyl)-6-oxopyridazin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-(1H-indazol-5-ylmethyl)-6-oxopyridazin-3-yl]benzonitrile is N#Cc1ccc(-c2ccc(=O)n(Cc3ccc4[nH]ncc4c3)n2)cc1.
What is the InChIKey of 4-[1-(1H-indazol-5-ylmethyl)-6-oxopyridazin-3-yl]benzonitrile?
The InChIKey is NEMPBFYDJNTBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O/c20-10-13-1-4-15(5-2-13)18-7-8-19(25)24(23-18)12-14-3-6-17-16(9-14)11-21-22-17/h1-9,11H,12H2,(H,21,22).
What are the key properties of 4-[1-(1H-indazol-5-ylmethyl)-6-oxopyridazin-3-yl]benzonitrile?
4-[1-(1H-indazol-5-ylmethyl)-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 327.35 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1H-indazol-5-ylmethyl)-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 59849729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).