N-(3-ethylpent-1-yn-3-yl)-4-oxo-3H-phthalazine-1-carboxamide

C16H17N3O2 — CID 18165861

IUPACN-(3-ethylpent-1-yn-3-yl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESC#CC(CC)(CC)NC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H17N3O2/c1-4-16(5-2,6-3)17-15(21)13-11-9-7-8-10-12(11)14(20)19-18-13/h1,7-10H,5-6H2,2-3H3,(H,17,21)(H,19,20)
InChIKeyIGGSTEQRJHTSJJ-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.84
Rot. Bonds4

About N-(3-ethylpent-1-yn-3-yl)-4-oxo-3H-phthalazine-1-carboxamide

N-(3-ethylpent-1-yn-3-yl)-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 18165861) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-(3-ethylpent-1-yn-3-yl)-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-ethylpent-1-yn-3-yl)-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID18165861
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC NameN-(3-ethylpent-1-yn-3-yl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESC#CC(CC)(CC)NC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H17N3O2/c1-4-16(5-2,6-3)17-15(21)13-11-9-7-8-10-12(11)14(20)19-18-13/h1,7-10H,5-6H2,2-3H3,(H,17,21)(H,19,20)
InChIKeyIGGSTEQRJHTSJJ-UHFFFAOYSA-N
XLogP1.84
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethylpent-1-yn-3-yl)-1H-indazole-3-carboxamide
CID 18225967
N-(2-amino-2-ethylbutyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 119643507
4-oxo-N-pent-4-ynyl-3H-phthalazine-1-carboxamide
CID 103708902
4-oxo-N-[(2R)-2-phenylbutyl]-3H-phthalazine-1-carboxamide
CID 9406737
N-(1-amino-2,4-dimethylpentan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide
CID 119600049
N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 83031398
N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 134012030
4-oxo-N-[(2R)-2-phenylpropyl]-3H-phthalazine-1-carboxamide
CID 9070861
N-(4-ethylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 756039
N-hexan-2-yl-4-oxo-3H-phthalazine-1-carboxamide
CID 62201020
N-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43398156
(2S)-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoic acid
CID 107564057

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylpent-1-yn-3-yl)-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-(3-ethylpent-1-yn-3-yl)-4-oxo-3H-phthalazine-1-carboxamide (CID 18165861) is N-(3-ethylpent-1-yn-3-yl)-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-(3-ethylpent-1-yn-3-yl)-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-(3-ethylpent-1-yn-3-yl)-4-oxo-3H-phthalazine-1-carboxamide is C#CC(CC)(CC)NC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-(3-ethylpent-1-yn-3-yl)-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is IGGSTEQRJHTSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-4-16(5-2,6-3)17-15(21)13-11-9-7-8-10-12(11)14(20)19-18-13/h1,7-10H,5-6H2,2-3H3,(H,17,21)(H,19,20).
What are the key properties of N-(3-ethylpent-1-yn-3-yl)-4-oxo-3H-phthalazine-1-carboxamide?
N-(3-ethylpent-1-yn-3-yl)-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 283.33 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylpent-1-yn-3-yl)-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 18165861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).