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

C31H30N6O4 — CID 71008265

IUPAC3-(4-acetylanilino)-1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-4-carboxamide
SMILESCC(=O)c1ccc(Nc2nn(-c3cccc(-n4ncc5cc(C(C)(C)C)ccc5c4=O)c3CO)cc2C(N)=O)cc1
InChIInChI=1S/C31H30N6O4/c1-18(39)19-8-11-22(12-9-19)34-29-24(28(32)40)16-36(35-29)26-6-5-7-27(25(26)17-38)37-30(41)23-13-10-21(31(2,3)4)14-20(23)15-33-37/h5-16,38H,17H2,1-4H3,(H2,32,40)(H,34,35)
InChIKeyBTLWKERFXRULON-UHFFFAOYSA-N
MW550.62 g/mol
LogP4.41
Rot. Bonds7

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

3-(4-acetylanilino)-1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 71008265) has the molecular formula C31H30N6O4 and a molecular weight of 550.62 g/mol. Its IUPAC name is 3-(4-acetylanilino)-1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-acetylanilino)-1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-4-carboxamide
PubChem CID71008265
Molecular FormulaC31H30N6O4
Molecular Weight550.62 g/mol
Exact Mass550.23
IUPAC Name3-(4-acetylanilino)-1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-4-carboxamide
SMILESCC(=O)c1ccc(Nc2nn(-c3cccc(-n4ncc5cc(C(C)(C)C)ccc5c4=O)c3CO)cc2C(N)=O)cc1
InChIInChI=1S/C31H30N6O4/c1-18(39)19-8-11-22(12-9-19)34-29-24(28(32)40)16-36(35-29)26-6-5-7-27(25(26)17-38)37-30(41)23-13-10-21(31(2,3)4)14-20(23)15-33-37/h5-16,38H,17H2,1-4H3,(H2,32,40)(H,34,35)
InChIKeyBTLWKERFXRULON-UHFFFAOYSA-N
XLogP4.41
TPSA145.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylanilino)-1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-acetylanilino)-1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-4-carboxamide (CID 71008265) is 3-(4-acetylanilino)-1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-acetylanilino)-1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-acetylanilino)-1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-4-carboxamide is CC(=O)c1ccc(Nc2nn(-c3cccc(-n4ncc5cc(C(C)(C)C)ccc5c4=O)c3CO)cc2C(N)=O)cc1.
What is the InChIKey of 3-(4-acetylanilino)-1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is BTLWKERFXRULON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O4/c1-18(39)19-8-11-22(12-9-19)34-29-24(28(32)40)16-36(35-29)26-6-5-7-27(25(26)17-38)37-30(41)23-13-10-21(31(2,3)4)14-20(23)15-33-37/h5-16,38H,17H2,1-4H3,(H2,32,40)(H,34,35).
What are the key properties of 3-(4-acetylanilino)-1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-4-carboxamide?
3-(4-acetylanilino)-1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 550.62 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylanilino)-1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 71008265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).