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

C30H29FN6O6S — CID 121433707

IUPAC[1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(4-methylsulfonylanilino)pyrazol-4-yl] carbamate
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(OC(N)=O)c(Nc5ccc(S(C)(=O)=O)cc5)n4)c3CO)ncc2c1
InChIInChI=1S/C30H29FN6O6S/c1-30(2,3)18-12-17-14-33-37(28(39)26(17)22(31)13-18)24-7-5-6-23(21(24)16-38)36-15-25(43-29(32)40)27(35-36)34-19-8-10-20(11-9-19)44(4,41)42/h5-15,38H,16H2,1-4H3,(H2,32,40)(H,34,35)
InChIKeyYPNXATGVJZUUQE-UHFFFAOYSA-N
MW620.66 g/mol
LogP4.10
Rot. Bonds7

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

[1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(4-methylsulfonylanilino)pyrazol-4-yl] carbamate (PubChem CID 121433707) has the molecular formula C30H29FN6O6S and a molecular weight of 620.66 g/mol. Its IUPAC name is [1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(4-methylsulfonylanilino)pyrazol-4-yl] carbamate.

Molecular Properties

Compound Name[1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(4-methylsulfonylanilino)pyrazol-4-yl] carbamate
PubChem CID121433707
Molecular FormulaC30H29FN6O6S
Molecular Weight620.66 g/mol
Exact Mass620.19
IUPAC Name[1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(4-methylsulfonylanilino)pyrazol-4-yl] carbamate
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(OC(N)=O)c(Nc5ccc(S(C)(=O)=O)cc5)n4)c3CO)ncc2c1
InChIInChI=1S/C30H29FN6O6S/c1-30(2,3)18-12-17-14-33-37(28(39)26(17)22(31)13-18)24-7-5-6-23(21(24)16-38)36-15-25(43-29(32)40)27(35-36)34-19-8-10-20(11-9-19)44(4,41)42/h5-15,38H,16H2,1-4H3,(H2,32,40)(H,34,35)
InChIKeyYPNXATGVJZUUQE-UHFFFAOYSA-N
XLogP4.10
TPSA171.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.66
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(4-methylsulfonylanilino)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-methylsulfonylanilino)pyrazol-4-yl] carbamate?
The IUPAC name of [1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(4-methylsulfonylanilino)pyrazol-4-yl] carbamate (CID 121433707) is [1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(4-methylsulfonylanilino)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-methylsulfonylanilino)pyrazol-4-yl] carbamate?
The canonical SMILES for [1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(4-methylsulfonylanilino)pyrazol-4-yl] carbamate is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(OC(N)=O)c(Nc5ccc(S(C)(=O)=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-methylsulfonylanilino)pyrazol-4-yl] carbamate?
The InChIKey is YPNXATGVJZUUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O6S/c1-30(2,3)18-12-17-14-33-37(28(39)26(17)22(31)13-18)24-7-5-6-23(21(24)16-38)36-15-25(43-29(32)40)27(35-36)34-19-8-10-20(11-9-19)44(4,41)42/h5-15,38H,16H2,1-4H3,(H2,32,40)(H,34,35).
What are the key properties of [1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(4-methylsulfonylanilino)pyrazol-4-yl] carbamate?
[1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(4-methylsulfonylanilino)pyrazol-4-yl] carbamate has a molecular weight of 620.66 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 11 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-methylsulfonylanilino)pyrazol-4-yl] carbamate is sourced from PubChem (CID 121433707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).