N-(4-tert-butylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide

C25H23N3O2 — CID 7914088

IUPACN-(4-tert-butylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H23N3O2/c1-25(2,3)17-13-15-18(16-14-17)26-23(29)22-20-11-7-8-12-21(20)24(30)28(27-22)19-9-5-4-6-10-19/h4-16H,1-3H3,(H,26,29)
InChIKeyVIPIQUGAZKFVHX-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.94
Rot. Bonds3

About N-(4-tert-butylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide

N-(4-tert-butylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide (PubChem CID 7914088) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
PubChem CID7914088
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC NameN-(4-tert-butylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H23N3O2/c1-25(2,3)17-13-15-18(16-14-17)26-23(29)22-20-11-7-8-12-21(20)24(30)28(27-22)19-9-5-4-6-10-19/h4-16H,1-3H3,(H,26,29)
InChIKeyVIPIQUGAZKFVHX-UHFFFAOYSA-N
XLogP4.94
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 8760225
N-(4-iodophenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 4811491
3-(4-chlorophenyl)-4-oxo-N-phenylphthalazine-1-carboxamide
CID 2805931
N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26364775
3-(4-ethoxyphenyl)-4-oxo-N-[4-(trifluoromethyl)phenyl]phthalazine-1-carboxamide
CID 3443199
N,3-bis(4-ethoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 20970771
N-(2-hydroxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 39949913
3-(3-methoxyphenyl)-4-oxo-N-(4-phenoxyphenyl)phthalazine-1-carboxamide
CID 3513203
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 5197386
N',N'-dimethyl-4-oxo-3-phenylphthalazine-1-carbohydrazide
CID 9163904
N'-(4-methylbenzoyl)-4-oxo-3-phenylphthalazine-1-carbohydrazide
CID 2483637
3-(3,5-dimethoxyphenyl)-N-(4-fluorophenyl)-4-oxophthalazine-1-carboxamide
CID 15992156

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide (CID 7914088) is N-(4-tert-butylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide is CC(C)(C)c1ccc(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide?
The InChIKey is VIPIQUGAZKFVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-25(2,3)17-13-15-18(16-14-17)26-23(29)22-20-11-7-8-12-21(20)24(30)28(27-22)19-9-5-4-6-10-19/h4-16H,1-3H3,(H,26,29).
What are the key properties of N-(4-tert-butylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide?
N-(4-tert-butylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide is sourced from PubChem (CID 7914088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).