N-butan-2-yl-4-oxo-3H-phthalazine-1-carboxamide

C13H15N3O2 — CID 2998476

IUPACN-butan-2-yl-4-oxo-3H-phthalazine-1-carboxamide
SMILESCCC(C)NC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C13H15N3O2/c1-3-8(2)14-13(18)11-9-6-4-5-7-10(9)12(17)16-15-11/h4-8H,3H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyCYHXDWIKKZSCKB-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.45
Rot. Bonds3

About N-butan-2-yl-4-oxo-3H-phthalazine-1-carboxamide

N-butan-2-yl-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 2998476) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is N-butan-2-yl-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID2998476
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC NameN-butan-2-yl-4-oxo-3H-phthalazine-1-carboxamide
SMILESCCC(C)NC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C13H15N3O2/c1-3-8(2)14-13(18)11-9-6-4-5-7-10(9)12(17)16-15-11/h4-8H,3H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyCYHXDWIKKZSCKB-UHFFFAOYSA-N
XLogP1.45
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Hydroxy-4-methylphthalazine
CID 21103
2-Methylphthalazin-1-one
CID 313378
4-(aminomethyl)phthalazin-1(2H)-one
CID 816623
4-(4-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)butyl)phthalazin-1(2H)-one
CID 10237099
N,N-dimethyl-4-(4-oxo-3H-phthalazin-1-yl)benzamide
CID 738018
N-methyl-2-(4-methyl-1-oxophthalazin-2(1H)-yl)acetamide
CID 655510
4-Methyl-1-oxo-2(1H)-phthalazineacetamide
CID 658785
4-((Dimethylamino)methyl)-1(2H)-phthalazinone
CID 1482313
2-(1-Oxo-4-phenyl-2(1H)-phthalazinyl)acetohydrazide
CID 712918
N-methyl-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide
CID 714735
3-[4-(4-methylphenyl)-1-oxophthalazin-2(1H)-yl]propanamide
CID 752678
N-cyclohexyl-4-(3-methyl-4-oxophthalazin-1-yl)benzamide
CID 1290998

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-butan-2-yl-4-oxo-3H-phthalazine-1-carboxamide (CID 2998476) is N-butan-2-yl-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-butan-2-yl-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-butan-2-yl-4-oxo-3H-phthalazine-1-carboxamide is CCC(C)NC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-butan-2-yl-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is CYHXDWIKKZSCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-8(2)14-13(18)11-9-6-4-5-7-10(9)12(17)16-15-11/h4-8H,3H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of N-butan-2-yl-4-oxo-3H-phthalazine-1-carboxamide?
N-butan-2-yl-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 245.28 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 2998476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).