[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

IUPAC[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
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(OC(N)=O)c(Nc5ccc(C(C)(C)O)cc5)n4)c3CO)ncc2c1
InChIInChI=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)
InChIKeyCWSOZGHWPKOUJL-UHFFFAOYSA-N
MW600.65 g/mol
LogP4.93
Rot. Bonds7

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 CID121433703
Molecular FormulaC32H33FN6O5
Molecular Weight600.65 g/mol
Exact Mass600.25
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
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(OC(N)=O)c(Nc5ccc(C(C)(C)O)cc5)n4)c3CO)ncc2c1
InChIInChI=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)
InChIKeyCWSOZGHWPKOUJL-UHFFFAOYSA-N
XLogP4.93
TPSA157.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.65
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).