1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-phenylpyrazole-4-carboxamide

C28H25FN6O3 — CID 121263697

About 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-phenylpyrazole-4-carboxamide

1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-phenylpyrazole-4-carboxamide (PubChem CID 121263697) has the molecular formula C28H25FN6O3 and a molecular weight of 512.55 g/mol. Its IUPAC name is 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-phenylpyrazole-4-carboxamide
• PubChem CID: 121263697
• Molecular Formula: C28H25FN6O3
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.20
• IUPAC Name: 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-phenylpyrazole-4-carboxamide
• SMILES: CC(C)(C)c1cc(F)c2c(=O)n(-c3nccc(-n4cc(C(N)=O)c(-c5ccccc5)n4)c3CO)ncc2c1
• InChI: InChI=1S/C28H25FN6O3/c1-28(2,3)18-11-17-13-32-35(27(38)23(17)21(29)12-18)26-20(15-36)22(9-10-31-26)34-14-19(25(30)37)24(33-34)16-7-5-4-6-8-16/h4-14,36H,15H2,1-3H3,(H2,30,37)
• InChIKey: SDKKMFZOZMJBCP-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 128.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-phenylpyrazole-4-carboxamide?

The IUPAC name of 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-phenylpyrazole-4-carboxamide (CID 121263697) is 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-phenylpyrazole-4-carboxamide.

What is the SMILES notation for 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-phenylpyrazole-4-carboxamide?

The canonical SMILES for 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-phenylpyrazole-4-carboxamide is CC(C)(C)c1cc(F)c2c(=O)n(-c3nccc(-n4cc(C(N)=O)c(-c5ccccc5)n4)c3CO)ncc2c1.

What is the InChIKey of 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-phenylpyrazole-4-carboxamide?

The InChIKey is SDKKMFZOZMJBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O3/c1-28(2,3)18-11-17-13-32-35(27(38)23(17)21(29)12-18)26-20(15-36)22(9-10-31-26)34-14-19(25(30)37)24(33-34)16-7-5-4-6-8-16/h4-14,36H,15H2,1-3H3,(H2,30,37).

What are the key properties of 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-phenylpyrazole-4-carboxamide?

1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-phenylpyrazole-4-carboxamide has a molecular weight of 512.55 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 121263697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).