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

C15H18N4O3 — CID 26873554

IUPACN'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESCC(C)CCC(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H18N4O3/c1-9(2)7-8-12(20)16-19-15(22)13-10-5-3-4-6-11(10)14(21)18-17-13/h3-6,9H,7-8H2,1-2H3,(H,16,20)(H,18,21)(H,19,22)
InChIKeyNXBSGWXZRFDRIK-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.12
Rot. Bonds4

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

N'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide (PubChem CID 26873554) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is N'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
PubChem CID26873554
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC NameN'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
SMILESCC(C)CCC(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H18N4O3/c1-9(2)7-8-12(20)16-19-15(22)13-10-5-3-4-6-11(10)14(21)18-17-13/h3-6,9H,7-8H2,1-2H3,(H,16,20)(H,18,21)(H,19,22)
InChIKeyNXBSGWXZRFDRIK-UHFFFAOYSA-N
XLogP1.12
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.12
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-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43398156
N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 134012030
N'-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 4849396
N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 83031398
N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 7907393
N-hexan-2-yl-4-oxo-3H-phthalazine-1-carboxamide
CID 62201020
N'-[3-(3-bromo-4-methoxyphenyl)propanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 35677956
4-oxo-N-[(2R)-2-phenylpropyl]-3H-phthalazine-1-carboxamide
CID 9070861
N'-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 39907313
N'-[2-(2,4-dichlorophenyl)acetyl]-4-oxo-3H-phthalazine-1-carbohydrazide
CID 7907375
N-methyl-N-(2-methylpropyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43420954
N'-(1-methylpyrrole-2-carbonyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 78780136

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide?
The IUPAC name of N'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide (CID 26873554) is N'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide.
What is the SMILES notation for N'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide?
The canonical SMILES for N'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide is CC(C)CCC(=O)NNC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide?
The InChIKey is NXBSGWXZRFDRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-9(2)7-8-12(20)16-19-15(22)13-10-5-3-4-6-11(10)14(21)18-17-13/h3-6,9H,7-8H2,1-2H3,(H,16,20)(H,18,21)(H,19,22).
What are the key properties of N'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide?
N'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide has a molecular weight of 302.33 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide is sourced from PubChem (CID 26873554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).