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

C32H33FN6O4 — CID 71008438

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-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)c3CO)ncc2c1
InChIInChI=1S/C32H33FN6O4/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/h6-16,40,43H,17H2,1-5H3,(H2,34,41)(H,36,37)
InChIKeyGBHCSNIDZNAOLE-UHFFFAOYSA-N
MW584.65 g/mol
LogP4.57
Rot. Bonds7

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

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide (PubChem CID 71008438) has the molecular formula C32H33FN6O4 and a molecular weight of 584.65 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide
PubChem CID71008438
Molecular FormulaC32H33FN6O4
Molecular Weight584.65 g/mol
Exact Mass584.25
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-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)c3CO)ncc2c1
InChIInChI=1S/C32H33FN6O4/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/h6-16,40,43H,17H2,1-5H3,(H2,34,41)(H,36,37)
InChIKeyGBHCSNIDZNAOLE-UHFFFAOYSA-N
XLogP4.57
TPSA148.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.65
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide (CID 71008438) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-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)c3CO)ncc2c1.
What is the InChIKey of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide?
The InChIKey is GBHCSNIDZNAOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O4/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/h6-16,40,43H,17H2,1-5H3,(H2,34,41)(H,36,37).
What are the key properties of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide has a molecular weight of 584.65 g/mol, XLogP of 4.57, 7 rotatable bonds, 4 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-(hydroxymethyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 71008438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).