2-[6-tert-butyl-7-[4-(dimethylamino)phenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]-4-methylphthalazin-1-one

C25H26N8O — CID 54351919

IUPAC2-[6-tert-butyl-7-[4-(dimethylamino)phenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]-4-methylphthalazin-1-one
SMILESCc1nn(-c2nnc3n2N=C(C(C)(C)C)/C3=N/c2ccc(N(C)C)cc2)c(=O)c2ccccc12
InChIInChI=1S/C25H26N8O/c1-15-18-9-7-8-10-19(18)23(34)33(29-15)24-28-27-22-20(21(25(2,3)4)30-32(22)24)26-16-11-13-17(14-12-16)31(5)6/h7-14H,1-6H3/b26-20-
InChIKeyUGJGYTFNDUVPHB-QOMWVZHYSA-N
MW454.54 g/mol
LogP3.74
Rot. Bonds3

About 2-[6-tert-butyl-7-[4-(dimethylamino)phenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]-4-methylphthalazin-1-one

2-[6-tert-butyl-7-[4-(dimethylamino)phenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]-4-methylphthalazin-1-one (PubChem CID 54351919) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is 2-[6-tert-butyl-7-[4-(dimethylamino)phenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-[6-tert-butyl-7-[4-(dimethylamino)phenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]-4-methylphthalazin-1-one
PubChem CID54351919
Molecular FormulaC25H26N8O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC Name2-[6-tert-butyl-7-[4-(dimethylamino)phenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]-4-methylphthalazin-1-one
SMILESCc1nn(-c2nnc3n2N=C(C(C)(C)C)/C3=N/c2ccc(N(C)C)cc2)c(=O)c2ccccc12
InChIInChI=1S/C25H26N8O/c1-15-18-9-7-8-10-19(18)23(34)33(29-15)24-28-27-22-20(21(25(2,3)4)30-32(22)24)26-16-11-13-17(14-12-16)31(5)6/h7-14H,1-6H3/b26-20-
InChIKeyUGJGYTFNDUVPHB-QOMWVZHYSA-N
XLogP3.74
TPSA93.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-tert-butyl-7-[4-(dimethylamino)phenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]-4-methylphthalazin-1-one?
The IUPAC name of 2-[6-tert-butyl-7-[4-(dimethylamino)phenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]-4-methylphthalazin-1-one (CID 54351919) is 2-[6-tert-butyl-7-[4-(dimethylamino)phenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]-4-methylphthalazin-1-one.
What is the SMILES notation for 2-[6-tert-butyl-7-[4-(dimethylamino)phenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]-4-methylphthalazin-1-one?
The canonical SMILES for 2-[6-tert-butyl-7-[4-(dimethylamino)phenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]-4-methylphthalazin-1-one is Cc1nn(-c2nnc3n2N=C(C(C)(C)C)/C3=N/c2ccc(N(C)C)cc2)c(=O)c2ccccc12.
What is the InChIKey of 2-[6-tert-butyl-7-[4-(dimethylamino)phenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]-4-methylphthalazin-1-one?
The InChIKey is UGJGYTFNDUVPHB-QOMWVZHYSA-N. The full InChI is InChI=1S/C25H26N8O/c1-15-18-9-7-8-10-19(18)23(34)33(29-15)24-28-27-22-20(21(25(2,3)4)30-32(22)24)26-16-11-13-17(14-12-16)31(5)6/h7-14H,1-6H3/b26-20-.
What are the key properties of 2-[6-tert-butyl-7-[4-(dimethylamino)phenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]-4-methylphthalazin-1-one?
2-[6-tert-butyl-7-[4-(dimethylamino)phenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]-4-methylphthalazin-1-one has a molecular weight of 454.54 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-tert-butyl-7-[4-(dimethylamino)phenyl]iminopyrazolo[5,1-c][1,2,4]triazol-3-yl]-4-methylphthalazin-1-one is sourced from PubChem (CID 54351919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).