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

C32H29FN6O3 — CID 86673717

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carbonitrile
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c(Nc5ccc(C(C)(C)O)cc5)n4)c3C=O)ncc2c1
InChIInChI=1S/C32H29FN6O3/c1-31(2,3)22-13-19-16-35-39(30(41)28(19)25(33)14-22)27-8-6-7-26(24(27)18-40)38-17-20(15-34)29(37-38)36-23-11-9-21(10-12-23)32(4,5)42/h6-14,16-18,42H,1-5H3,(H,36,37)
InChIKeyGJCHPOHKXBATII-UHFFFAOYSA-N
MW564.62 g/mol
LogP5.66
Rot. Bonds6

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

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carbonitrile (PubChem CID 86673717) has the molecular formula C32H29FN6O3 and a molecular weight of 564.62 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-carbonitrile.

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-carbonitrile
PubChem CID86673717
Molecular FormulaC32H29FN6O3
Molecular Weight564.62 g/mol
Exact Mass564.23
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carbonitrile
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)c(Nc5ccc(C(C)(C)O)cc5)n4)c3C=O)ncc2c1
InChIInChI=1S/C32H29FN6O3/c1-31(2,3)22-13-19-16-35-39(30(41)28(19)25(33)14-22)27-8-6-7-26(24(27)18-40)38-17-20(15-34)29(37-38)36-23-11-9-21(10-12-23)32(4,5)42/h6-14,16-18,42H,1-5H3,(H,36,37)
InChIKeyGJCHPOHKXBATII-UHFFFAOYSA-N
XLogP5.66
TPSA125.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-carbonitrile?
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-carbonitrile (CID 86673717) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carbonitrile.
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-carbonitrile?
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-carbonitrile is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C#N)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-carbonitrile?
The InChIKey is GJCHPOHKXBATII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O3/c1-31(2,3)22-13-19-16-35-39(30(41)28(19)25(33)14-22)27-8-6-7-26(24(27)18-40)38-17-20(15-34)29(37-38)36-23-11-9-21(10-12-23)32(4,5)42/h6-14,16-18,42H,1-5H3,(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-carbonitrile?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-formylphenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carbonitrile has a molecular weight of 564.62 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 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-carbonitrile is sourced from PubChem (CID 86673717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).