1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-3-carboxamide

C23H22FN5O3 — CID 71008469

IUPAC1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4ccc(C(N)=O)n4)c3CO)ncc2c1
InChIInChI=1S/C23H22FN5O3/c1-23(2,3)14-9-13-11-26-29(22(32)20(13)16(24)10-14)19-6-4-5-18(15(19)12-30)28-8-7-17(27-28)21(25)31/h4-11,30H,12H2,1-3H3,(H2,25,31)
InChIKeyDANJNYZCLRCRPY-UHFFFAOYSA-N
MW435.46 g/mol
LogP2.60
Rot. Bonds4

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

1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 71008469) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-3-carboxamide
PubChem CID71008469
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4ccc(C(N)=O)n4)c3CO)ncc2c1
InChIInChI=1S/C23H22FN5O3/c1-23(2,3)14-9-13-11-26-29(22(32)20(13)16(24)10-14)19-6-4-5-18(15(19)12-30)28-8-7-17(27-28)21(25)31/h4-11,30H,12H2,1-3H3,(H2,25,31)
InChIKeyDANJNYZCLRCRPY-UHFFFAOYSA-N
XLogP2.60
TPSA116.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-3-carboxamide (CID 71008469) is 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-3-carboxamide is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4ccc(C(N)=O)n4)c3CO)ncc2c1.
What is the InChIKey of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is DANJNYZCLRCRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-23(2,3)14-9-13-11-26-29(22(32)20(13)16(24)10-14)19-6-4-5-18(15(19)12-30)28-8-7-17(27-28)21(25)31/h4-11,30H,12H2,1-3H3,(H2,25,31).
What are the key properties of 1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-3-carboxamide?
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 435.46 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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]pyrazole-3-carboxamide is sourced from PubChem (CID 71008469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).