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

C22H20FN5O2 — CID 71008051

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]pyrazole-4-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)cn4)c3)ncc2c1
InChIInChI=1S/C22H20FN5O2/c1-22(2,3)15-7-13-10-26-28(21(30)19(13)18(23)8-15)17-6-4-5-16(9-17)27-12-14(11-25-27)20(24)29/h4-12H,1-3H3,(H2,24,29)
InChIKeyHMYAZOGMGXMBEW-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.11
Rot. Bonds3

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

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]pyrazole-4-carboxamide (PubChem CID 71008051) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]pyrazole-4-carboxamide
PubChem CID71008051
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]pyrazole-4-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)cn4)c3)ncc2c1
InChIInChI=1S/C22H20FN5O2/c1-22(2,3)15-7-13-10-26-28(21(30)19(13)18(23)8-15)17-6-4-5-16(9-17)27-12-14(11-25-27)20(24)29/h4-12H,1-3H3,(H2,24,29)
InChIKeyHMYAZOGMGXMBEW-UHFFFAOYSA-N
XLogP3.11
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]pyrazole-4-carboxamide (CID 71008051) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]pyrazole-4-carboxamide is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)cn4)c3)ncc2c1.
What is the InChIKey of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]pyrazole-4-carboxamide?
The InChIKey is HMYAZOGMGXMBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-22(2,3)15-7-13-10-26-28(21(30)19(13)18(23)8-15)17-6-4-5-16(9-17)27-12-14(11-25-27)20(24)29/h4-12H,1-3H3,(H2,24,29).
What are the key properties of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]pyrazole-4-carboxamide?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]pyrazole-4-carboxamide has a molecular weight of 405.43 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 71008051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).