N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide

C14H16N4O3 — CID 134012030

IUPACN'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESCCC(C)C(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C14H16N4O3/c1-3-8(2)12(19)16-18-14(21)11-9-6-4-5-7-10(9)13(20)17-15-11/h4-8H,3H2,1-2H3,(H,16,19)(H,17,20)(H,18,21)
InChIKeySSJSPYLCBLBMET-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.73
Rot. Bonds3

About N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide

N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide (PubChem CID 134012030) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
PubChem CID134012030
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESCCC(C)C(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C14H16N4O3/c1-3-8(2)12(19)16-18-14(21)11-9-6-4-5-7-10(9)13(20)17-15-11/h4-8H,3H2,1-2H3,(H,16,19)(H,17,20)(H,18,21)
InChIKeySSJSPYLCBLBMET-UHFFFAOYSA-N
XLogP0.73
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 26873554
N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 83031398
4-fluoro-N-[3-methyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]benzamide
CID 4799558
N-hexan-2-yl-4-oxo-3H-phthalazine-1-carboxamide
CID 62201020
methyl (2R,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate
CID 9269609
methyl (2S,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate
CID 9269604
N-[1-(methylamino)-1-oxopropan-2-yl]-4-oxo-3H-phthalazine-1-carboxamide
CID 47342650
N-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43398156
4-oxo-N'-(2-phenylbenzoyl)-3H-phthalazine-1-carbohydrazide
CID 27565264
(2S)-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoic acid
CID 107564057
4-oxo-N-[(2R)-2-phenylbutyl]-3H-phthalazine-1-carboxamide
CID 9406737
4-oxo-N-[(2R)-2-phenylpropyl]-3H-phthalazine-1-carboxamide
CID 9070861

Frequently Asked Questions

What is the IUPAC name of N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide?
The IUPAC name of N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide (CID 134012030) is N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide.
What is the SMILES notation for N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide?
The canonical SMILES for N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide is CCC(C)C(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide?
The InChIKey is SSJSPYLCBLBMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-3-8(2)12(19)16-18-14(21)11-9-6-4-5-7-10(9)13(20)17-15-11/h4-8H,3H2,1-2H3,(H,16,19)(H,17,20)(H,18,21).
What are the key properties of N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide?
N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide has a molecular weight of 288.31 g/mol, XLogP of 0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide is sourced from PubChem (CID 134012030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).