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

C32H33FN6O5 — CID 121433703

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

[1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazol-4-yl] carbamate (PubChem CID 121433703) has the molecular formula C32H33FN6O5 and a molecular weight of 600.65 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]pyrazol-4-yl] carbamate.

Molecular Properties

• Compound Name: [1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazol-4-yl] carbamate
• PubChem CID: 121433703
• Molecular Formula: C32H33FN6O5
• Molecular Weight: 600.65 g/mol
• Exact Mass: 600.25
• IUPAC Name: [1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazol-4-yl] carbamate
• SMILES: CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(OC(N)=O)c(Nc5ccc(C(C)(C)O)cc5)n4)c3CO)ncc2c1
• InChI: InChI=1S/C32H33FN6O5/c1-31(2,3)20-13-18-15-35-39(29(41)27(18)23(33)14-20)25-8-6-7-24(22(25)17-40)38-16-26(44-30(34)42)28(37-38)36-21-11-9-19(10-12-21)32(4,5)43/h6-16,40,43H,17H2,1-5H3,(H2,34,42)(H,36,37)
• InChIKey: CWSOZGHWPKOUJL-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 157.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.65
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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]pyrazol-4-yl] carbamate?

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]pyrazol-4-yl] carbamate (CID 121433703) is [1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazol-4-yl] carbamate.

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]pyrazol-4-yl] carbamate?

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]pyrazol-4-yl] carbamate is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(OC(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]pyrazol-4-yl] carbamate?

The InChIKey is CWSOZGHWPKOUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O5/c1-31(2,3)20-13-18-15-35-39(29(41)27(18)23(33)14-20)25-8-6-7-24(22(25)17-40)38-16-26(44-30(34)42)28(37-38)36-21-11-9-19(10-12-21)32(4,5)43/h6-16,40,43H,17H2,1-5H3,(H2,34,42)(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]pyrazol-4-yl] carbamate?

[1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazol-4-yl] carbamate has a molecular weight of 600.65 g/mol, XLogP of 4.93, 7 rotatable bonds, 4 hydrogen bond donors, and 10 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]pyrazol-4-yl] carbamate is sourced from PubChem (CID 121433703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).