1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxylic acid

C27H24FN7O4 — CID 140600225

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxylic acid
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(=O)O)c(Nc5cnccn5)n4)c3CO)ncc2c1
InChIInChI=1S/C27H24FN7O4/c1-27(2,3)16-9-15-11-31-35(25(37)23(15)19(28)10-16)21-6-4-5-20(18(21)14-36)34-13-17(26(38)39)24(33-34)32-22-12-29-7-8-30-22/h4-13,36H,14H2,1-3H3,(H,38,39)(H,30,32,33)
InChIKeyUHCOMLHMCGQJPP-UHFFFAOYSA-N
MW529.53 g/mol
LogP3.73
Rot. Bonds6

About 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxylic acid

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxylic acid (PubChem CID 140600225) has the molecular formula C27H24FN7O4 and a molecular weight of 529.53 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxylic acid
PubChem CID140600225
Molecular FormulaC27H24FN7O4
Molecular Weight529.53 g/mol
Exact Mass529.19
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxylic acid
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(=O)O)c(Nc5cnccn5)n4)c3CO)ncc2c1
InChIInChI=1S/C27H24FN7O4/c1-27(2,3)16-9-15-11-31-35(25(37)23(15)19(28)10-16)21-6-4-5-20(18(21)14-36)34-13-17(26(38)39)24(33-34)32-22-12-29-7-8-30-22/h4-13,36H,14H2,1-3H3,(H,38,39)(H,30,32,33)
InChIKeyUHCOMLHMCGQJPP-UHFFFAOYSA-N
XLogP3.73
TPSA148.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.53
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrazole-4-carboxamide
CID 71008167
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrazole-4-carboxamide
CID 71008623
[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
1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-phenylpyrazole-4-carboxamide
CID 121263697
4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid
CID 71015850
2-[3-buta-1,3-dien-2-yl-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
CID 123195273
3-[4-(aminomethyl)phenyl]-1-[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 121263700
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]indole-3-carbonitrile
CID 71036633
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
CID 56656052
6-tert-butyl-2-[3-[5-[[5-[2-(ethylamino)propan-2-yl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 56656449
6-tert-butyl-2-[3-[5-[(5-ethylsulfonyl-2-pyridinyl)amino]-1-methyl-6-oxopyridazin-3-yl]-2-(hydroxymethyl)phenyl]-8-fluorophthalazin-1-one
CID 56655668
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one
CID 71571975

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxylic acid (CID 140600225) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxylic acid is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(=O)O)c(Nc5cnccn5)n4)c3CO)ncc2c1.
What is the InChIKey of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxylic acid?
The InChIKey is UHCOMLHMCGQJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O4/c1-27(2,3)16-9-15-11-31-35(25(37)23(15)19(28)10-16)21-6-4-5-20(18(21)14-36)34-13-17(26(38)39)24(33-34)32-22-12-29-7-8-30-22/h4-13,36H,14H2,1-3H3,(H,38,39)(H,30,32,33).
What are the key properties of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxylic acid?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxylic acid has a molecular weight of 529.53 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 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-(pyrazin-2-ylamino)pyrazole-4-carboxylic acid is sourced from PubChem (CID 140600225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).