1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-iodopyrazole-4-carbonitrile

C23H19FIN5O2 — CID 71008281

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-iodopyrazole-4-carbonitrile
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c(I)n4)c3CO)ncc2c1
InChIInChI=1S/C23H19FIN5O2/c1-23(2,3)15-7-13-10-27-30(22(32)20(13)17(24)8-15)19-6-4-5-18(16(19)12-31)29-11-14(9-26)21(25)28-29/h4-8,10-11,31H,12H2,1-3H3
InChIKeyMJBQPUGOUQKCSI-UHFFFAOYSA-N
MW543.34 g/mol
LogP3.98
Rot. Bonds3

About 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-iodopyrazole-4-carbonitrile

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-iodopyrazole-4-carbonitrile (PubChem CID 71008281) has the molecular formula C23H19FIN5O2 and a molecular weight of 543.34 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-iodopyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-iodopyrazole-4-carbonitrile
PubChem CID71008281
Molecular FormulaC23H19FIN5O2
Molecular Weight543.34 g/mol
Exact Mass543.06
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-iodopyrazole-4-carbonitrile
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c(I)n4)c3CO)ncc2c1
InChIInChI=1S/C23H19FIN5O2/c1-23(2,3)15-7-13-10-27-30(22(32)20(13)17(24)8-15)19-6-4-5-18(16(19)12-31)29-11-14(9-26)21(25)28-29/h4-8,10-11,31H,12H2,1-3H3
InChIKeyMJBQPUGOUQKCSI-UHFFFAOYSA-N
XLogP3.98
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-iodopyrazole-4-carbonitrile 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 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-iodopyrazole-4-carbonitrile?
The IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-iodopyrazole-4-carbonitrile (CID 71008281) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-iodopyrazole-4-carbonitrile.
What is the SMILES notation for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-iodopyrazole-4-carbonitrile?
The canonical SMILES for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-iodopyrazole-4-carbonitrile is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c(I)n4)c3CO)ncc2c1.
What is the InChIKey of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-iodopyrazole-4-carbonitrile?
The InChIKey is MJBQPUGOUQKCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FIN5O2/c1-23(2,3)15-7-13-10-27-30(22(32)20(13)17(24)8-15)19-6-4-5-18(16(19)12-31)29-11-14(9-26)21(25)28-29/h4-8,10-11,31H,12H2,1-3H3.
What are the key properties of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-iodopyrazole-4-carbonitrile?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-iodopyrazole-4-carbonitrile has a molecular weight of 543.34 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-iodopyrazole-4-carbonitrile is sourced from PubChem (CID 71008281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).