4-oxo-N'-(1-pyrimidin-2-ylpiperidine-3-carbonyl)-3H-phthalazine-1-carbohydrazide

C19H19N7O3 — CID 55578709

IUPAC4-oxo-N'-(1-pyrimidin-2-ylpiperidine-3-carbonyl)-3H-phthalazine-1-carbohydrazide
SMILESO=C(NNC(=O)C1CCCN(c2ncccn2)C1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H19N7O3/c27-16(12-5-3-10-26(11-12)19-20-8-4-9-21-19)23-25-18(29)15-13-6-1-2-7-14(13)17(28)24-22-15/h1-2,4,6-9,12H,3,5,10-11H2,(H,23,27)(H,24,28)(H,25,29)
InChIKeyWOXLVXNXOYRCEL-UHFFFAOYSA-N
MW393.41 g/mol
LogP0.39
Rot. Bonds3

About 4-oxo-N'-(1-pyrimidin-2-ylpiperidine-3-carbonyl)-3H-phthalazine-1-carbohydrazide

4-oxo-N'-(1-pyrimidin-2-ylpiperidine-3-carbonyl)-3H-phthalazine-1-carbohydrazide (PubChem CID 55578709) has the molecular formula C19H19N7O3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 4-oxo-N'-(1-pyrimidin-2-ylpiperidine-3-carbonyl)-3H-phthalazine-1-carbohydrazide.

Molecular Properties

Compound Name4-oxo-N'-(1-pyrimidin-2-ylpiperidine-3-carbonyl)-3H-phthalazine-1-carbohydrazide
PubChem CID55578709
Molecular FormulaC19H19N7O3
Molecular Weight393.41 g/mol
Exact Mass393.15
IUPAC Name4-oxo-N'-(1-pyrimidin-2-ylpiperidine-3-carbonyl)-3H-phthalazine-1-carbohydrazide
SMILESO=C(NNC(=O)C1CCCN(c2ncccn2)C1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H19N7O3/c27-16(12-5-3-10-26(11-12)19-20-8-4-9-21-19)23-25-18(29)15-13-6-1-2-7-14(13)17(28)24-22-15/h1-2,4,6-9,12H,3,5,10-11H2,(H,23,27)(H,24,28)(H,25,29)
InChIKeyWOXLVXNXOYRCEL-UHFFFAOYSA-N
XLogP0.39
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N'-(1-pyrimidin-2-ylpiperidine-3-carbonyl)indole-3-carbohydrazide
CID 134034978
(3R)-N-cyclopropyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 6557829
N'-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)-1-pyrimidin-2-ylpiperidine-3-carbohydrazide
CID 55576324
(3R)-N-phenyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 51443831
(3S)-N'-(4-methoxybenzoyl)-1-pyrimidin-2-ylpiperidine-3-carbohydrazide
CID 7435428
(3S)-N-cycloheptyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 1452540
N'-(cyclohexanecarbonyl)-1H-indazole-3-carbohydrazide
CID 4787464
(3S)-N-(benzenesulfonyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 94185832
N-(2-piperidin-1-ylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 55557554
N-(5-methyl-1H-1,2,4-triazol-3-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 86207135
(3R)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 94796113
1-pyrimidin-2-ylpiperidine-3-carboxylic acid;hydrochloride
CID 45075103

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N'-(1-pyrimidin-2-ylpiperidine-3-carbonyl)-3H-phthalazine-1-carbohydrazide?
The IUPAC name of 4-oxo-N'-(1-pyrimidin-2-ylpiperidine-3-carbonyl)-3H-phthalazine-1-carbohydrazide (CID 55578709) is 4-oxo-N'-(1-pyrimidin-2-ylpiperidine-3-carbonyl)-3H-phthalazine-1-carbohydrazide.
What is the SMILES notation for 4-oxo-N'-(1-pyrimidin-2-ylpiperidine-3-carbonyl)-3H-phthalazine-1-carbohydrazide?
The canonical SMILES for 4-oxo-N'-(1-pyrimidin-2-ylpiperidine-3-carbonyl)-3H-phthalazine-1-carbohydrazide is O=C(NNC(=O)C1CCCN(c2ncccn2)C1)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-N'-(1-pyrimidin-2-ylpiperidine-3-carbonyl)-3H-phthalazine-1-carbohydrazide?
The InChIKey is WOXLVXNXOYRCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O3/c27-16(12-5-3-10-26(11-12)19-20-8-4-9-21-19)23-25-18(29)15-13-6-1-2-7-14(13)17(28)24-22-15/h1-2,4,6-9,12H,3,5,10-11H2,(H,23,27)(H,24,28)(H,25,29).
What are the key properties of 4-oxo-N'-(1-pyrimidin-2-ylpiperidine-3-carbonyl)-3H-phthalazine-1-carbohydrazide?
4-oxo-N'-(1-pyrimidin-2-ylpiperidine-3-carbonyl)-3H-phthalazine-1-carbohydrazide has a molecular weight of 393.41 g/mol, XLogP of 0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N'-(1-pyrimidin-2-ylpiperidine-3-carbonyl)-3H-phthalazine-1-carbohydrazide is sourced from PubChem (CID 55578709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).