N-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-5-phenyl-1H-pyrazole-4-carboxamide

C28H25FN6O3 — CID 121254657

IUPACN-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-5-phenyl-1H-pyrazole-4-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3nccc(NC(=O)c4cn[nH]c4-c4ccccc4)c3CO)ncc2c1
InChIInChI=1S/C28H25FN6O3/c1-28(2,3)18-11-17-13-32-35(27(38)23(17)21(29)12-18)25-20(15-36)22(9-10-30-25)33-26(37)19-14-31-34-24(19)16-7-5-4-6-8-16/h4-14,36H,15H2,1-3H3,(H,31,34)(H,30,33,37)
InChIKeyQNRLSRQVAUYSPZ-UHFFFAOYSA-N
MW512.55 g/mol
LogP4.35
Rot. Bonds5

About N-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-5-phenyl-1H-pyrazole-4-carboxamide

N-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-5-phenyl-1H-pyrazole-4-carboxamide (PubChem CID 121254657) has the molecular formula C28H25FN6O3 and a molecular weight of 512.55 g/mol. Its IUPAC name is N-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-5-phenyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-5-phenyl-1H-pyrazole-4-carboxamide
PubChem CID121254657
Molecular FormulaC28H25FN6O3
Molecular Weight512.55 g/mol
Exact Mass512.20
IUPAC NameN-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-5-phenyl-1H-pyrazole-4-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3nccc(NC(=O)c4cn[nH]c4-c4ccccc4)c3CO)ncc2c1
InChIInChI=1S/C28H25FN6O3/c1-28(2,3)18-11-17-13-32-35(27(38)23(17)21(29)12-18)25-20(15-36)22(9-10-30-25)33-26(37)19-14-31-34-24(19)16-7-5-4-6-8-16/h4-14,36H,15H2,1-3H3,(H,31,34)(H,30,33,37)
InChIKeyQNRLSRQVAUYSPZ-UHFFFAOYSA-N
XLogP4.35
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-5-phenyl-1H-pyrazole-4-carboxamide 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 N-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-5-phenyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-5-phenyl-1H-pyrazole-4-carboxamide (CID 121254657) is N-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-5-phenyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-5-phenyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-5-phenyl-1H-pyrazole-4-carboxamide is CC(C)(C)c1cc(F)c2c(=O)n(-c3nccc(NC(=O)c4cn[nH]c4-c4ccccc4)c3CO)ncc2c1.
What is the InChIKey of N-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-5-phenyl-1H-pyrazole-4-carboxamide?
The InChIKey is QNRLSRQVAUYSPZ-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)25-20(15-36)22(9-10-30-25)33-26(37)19-14-31-34-24(19)16-7-5-4-6-8-16/h4-14,36H,15H2,1-3H3,(H,31,34)(H,30,33,37).
What are the key properties of N-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-5-phenyl-1H-pyrazole-4-carboxamide?
N-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-5-phenyl-1H-pyrazole-4-carboxamide has a molecular weight of 512.55 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-5-phenyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 121254657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).