1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide

C28H27N7O3 — CID 71008592

IUPAC1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide
SMILESCC(C)(C)c1ccc2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccccn5)n4)c3CO)ncc2c1
InChIInChI=1S/C28H27N7O3/c1-28(2,3)18-10-11-19-17(13-18)14-31-35(27(19)38)23-8-6-7-22(21(23)16-36)34-15-20(25(29)37)26(33-34)32-24-9-4-5-12-30-24/h4-15,36H,16H2,1-3H3,(H2,29,37)(H,30,32,33)
InChIKeyXQBUJYAUKBBWPS-UHFFFAOYSA-N
MW509.57 g/mol
LogP3.60
Rot. Bonds6

About 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide

1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide (PubChem CID 71008592) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide
PubChem CID71008592
Molecular FormulaC28H27N7O3
Molecular Weight509.57 g/mol
Exact Mass509.22
IUPAC Name1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide
SMILESCC(C)(C)c1ccc2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccccn5)n4)c3CO)ncc2c1
InChIInChI=1S/C28H27N7O3/c1-28(2,3)18-10-11-19-17(13-18)14-31-35(27(19)38)23-8-6-7-22(21(23)16-36)34-15-20(25(29)37)26(33-34)32-24-9-4-5-12-30-24/h4-15,36H,16H2,1-3H3,(H2,29,37)(H,30,32,33)
InChIKeyXQBUJYAUKBBWPS-UHFFFAOYSA-N
XLogP3.60
TPSA140.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide?
The IUPAC name of 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide (CID 71008592) is 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide is CC(C)(C)c1ccc2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5ccccn5)n4)c3CO)ncc2c1.
What is the InChIKey of 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide?
The InChIKey is XQBUJYAUKBBWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3/c1-28(2,3)18-10-11-19-17(13-18)14-31-35(27(19)38)23-8-6-7-22(21(23)16-36)34-15-20(25(29)37)26(33-34)32-24-9-4-5-12-30-24/h4-15,36H,16H2,1-3H3,(H2,29,37)(H,30,32,33).
What are the key properties of 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide?
1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 71008592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).