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

C29H31FN8O3 — CID 121263663

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

1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[1-(2-methylpropyl)pyrazol-4-yl]pyrazole-4-carboxamide (PubChem CID 121263663) has the molecular formula C29H31FN8O3 and a molecular weight of 558.62 g/mol. Its IUPAC name is 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[1-(2-methylpropyl)pyrazol-4-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[1-(2-methylpropyl)pyrazol-4-yl]pyrazole-4-carboxamide
• PubChem CID: 121263663
• Molecular Formula: C29H31FN8O3
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.25
• IUPAC Name: 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[1-(2-methylpropyl)pyrazol-4-yl]pyrazole-4-carboxamide
• SMILES: CC(C)Cn1cc(-c2nn(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cc2C(N)=O)cn1
• InChI: InChI=1S/C29H31FN8O3/c1-16(2)12-36-13-18(11-33-36)25-20(26(31)40)14-37(35-25)23-6-7-32-27(21(23)15-39)38-28(41)24-17(10-34-38)8-19(9-22(24)30)29(3,4)5/h6-11,13-14,16,39H,12,15H2,1-5H3,(H2,31,40)
• InChIKey: NMXUKOPWVQTSIZ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 146.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[1-(2-methylpropyl)pyrazol-4-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[1-(2-methylpropyl)pyrazol-4-yl]pyrazole-4-carboxamide (CID 121263663) is 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[1-(2-methylpropyl)pyrazol-4-yl]pyrazole-4-carboxamide.

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

The canonical SMILES for 1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[1-(2-methylpropyl)pyrazol-4-yl]pyrazole-4-carboxamide is CC(C)Cn1cc(-c2nn(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cc2C(N)=O)cn1.

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

The InChIKey is NMXUKOPWVQTSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN8O3/c1-16(2)12-36-13-18(11-33-36)25-20(26(31)40)14-37(35-25)23-6-7-32-27(21(23)15-39)38-28(41)24-17(10-34-38)8-19(9-22(24)30)29(3,4)5/h6-11,13-14,16,39H,12,15H2,1-5H3,(H2,31,40).

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

1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[1-(2-methylpropyl)pyrazol-4-yl]pyrazole-4-carboxamide has a molecular weight of 558.62 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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-[1-(2-methylpropyl)pyrazol-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 121263663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).