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

C27H26N8O3 — CID 71008120

IUPAC1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxamide
SMILESCC(C)(C)c1ccc2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5cnccn5)n4)c3CO)ncc2c1
InChIInChI=1S/C27H26N8O3/c1-27(2,3)17-7-8-18-16(11-17)12-31-35(26(18)38)22-6-4-5-21(20(22)15-36)34-14-19(24(28)37)25(33-34)32-23-13-29-9-10-30-23/h4-14,36H,15H2,1-3H3,(H2,28,37)(H,30,32,33)
InChIKeyMYHFIQXCSJMQSP-UHFFFAOYSA-N
MW510.56 g/mol
LogP2.99
Rot. Bonds6

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

1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxamide (PubChem CID 71008120) has the molecular formula C27H26N8O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxamide
PubChem CID71008120
Molecular FormulaC27H26N8O3
Molecular Weight510.56 g/mol
Exact Mass510.21
IUPAC Name1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxamide
SMILESCC(C)(C)c1ccc2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5cnccn5)n4)c3CO)ncc2c1
InChIInChI=1S/C27H26N8O3/c1-27(2,3)17-7-8-18-16(11-17)12-31-35(26(18)38)22-6-4-5-21(20(22)15-36)34-14-19(24(28)37)25(33-34)32-23-13-29-9-10-30-23/h4-14,36H,15H2,1-3H3,(H2,28,37)(H,30,32,33)
InChIKeyMYHFIQXCSJMQSP-UHFFFAOYSA-N
XLogP2.99
TPSA153.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-(pyrazin-2-ylamino)pyrazole-4-carboxamide?
The IUPAC name of 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxamide (CID 71008120) is 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxamide is CC(C)(C)c1ccc2c(=O)n(-c3cccc(-n4cc(C(N)=O)c(Nc5cnccn5)n4)c3CO)ncc2c1.
What is the InChIKey of 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxamide?
The InChIKey is MYHFIQXCSJMQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O3/c1-27(2,3)17-7-8-18-16(11-17)12-31-35(26(18)38)22-6-4-5-21(20(22)15-36)34-14-19(24(28)37)25(33-34)32-23-13-29-9-10-30-23/h4-14,36H,15H2,1-3H3,(H2,28,37)(H,30,32,33).
What are the key properties of 1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxamide?
1-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxamide has a molecular weight of 510.56 g/mol, XLogP of 2.99, 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-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 71008120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).