1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide

C32H31FN6O4 — CID 86673716

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccc(C(C)(C)O)cc5)n4)c3C=O)ncc2c1
InChIInChI=1S/C32H31FN6O4/c1-31(2,3)20-13-18-15-35-39(30(42)27(18)24(33)14-20)26-8-6-7-25(23(26)17-40)38-16-22(28(34)41)29(37-38)36-21-11-9-19(10-12-21)32(4,5)43/h6-17,43H,1-5H3,(H2,34,41)(H,36,37)
InChIKeyYLZKIFGLJORXAW-UHFFFAOYSA-N
MW582.64 g/mol
LogP4.89
Rot. Bonds7

About 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide (PubChem CID 86673716) has the molecular formula C32H31FN6O4 and a molecular weight of 582.64 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide
PubChem CID86673716
Molecular FormulaC32H31FN6O4
Molecular Weight582.64 g/mol
Exact Mass582.24
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccc(C(C)(C)O)cc5)n4)c3C=O)ncc2c1
InChIInChI=1S/C32H31FN6O4/c1-31(2,3)20-13-18-15-35-39(30(42)27(18)24(33)14-20)26-8-6-7-25(23(26)17-40)38-16-22(28(34)41)29(37-38)36-21-11-9-19(10-12-21)32(4,5)43/h6-17,43H,1-5H3,(H2,34,41)(H,36,37)
InChIKeyYLZKIFGLJORXAW-UHFFFAOYSA-N
XLogP4.89
TPSA145.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.64
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide 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-formylphenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide (CID 86673716) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccc(C(C)(C)O)cc5)n4)c3C=O)ncc2c1.
What is the InChIKey of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide?
The InChIKey is YLZKIFGLJORXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O4/c1-31(2,3)20-13-18-15-35-39(30(42)27(18)24(33)14-20)26-8-6-7-25(23(26)17-40)38-16-22(28(34)41)29(37-38)36-21-11-9-19(10-12-21)32(4,5)43/h6-17,43H,1-5H3,(H2,34,41)(H,36,37).
What are the key properties of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide has a molecular weight of 582.64 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 86673716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).