formic acid;3-(6-oxo-1H-pyridazin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide

C22H21N3O4 — CID 171708438

IUPACformic acid;3-(6-oxo-1H-pyridazin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide
SMILESO=C(NC1CCc2ccccc2C1)c1cccc(-c2ccc(=O)[nH]n2)c1.O=CO
InChIInChI=1S/C21H19N3O2.CH2O2/c25-20-11-10-19(23-24-20)16-6-3-7-17(12-16)21(26)22-18-9-8-14-4-1-2-5-15(14)13-18;2-1-3/h1-7,10-12,18H,8-9,13H2,(H,22,26)(H,24,25);1H,(H,2,3)
InChIKeyHFUOEVOKBPCSII-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.42
Rot. Bonds3

About formic acid;3-(6-oxo-1H-pyridazin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide

formic acid;3-(6-oxo-1H-pyridazin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide (PubChem CID 171708438) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is formic acid;3-(6-oxo-1H-pyridazin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide.

Molecular Properties

Compound Nameformic acid;3-(6-oxo-1H-pyridazin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide
PubChem CID171708438
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Nameformic acid;3-(6-oxo-1H-pyridazin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide
SMILESO=C(NC1CCc2ccccc2C1)c1cccc(-c2ccc(=O)[nH]n2)c1.O=CO
InChIInChI=1S/C21H19N3O2.CH2O2/c25-20-11-10-19(23-24-20)16-6-3-7-17(12-16)21(26)22-18-9-8-14-4-1-2-5-15(14)13-18;2-1-3/h1-7,10-12,18H,8-9,13H2,(H,22,26)(H,24,25);1H,(H,2,3)
InChIKeyHFUOEVOKBPCSII-UHFFFAOYSA-N
XLogP2.42
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;3-(6-oxo-1H-pyridazin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide?
The IUPAC name of formic acid;3-(6-oxo-1H-pyridazin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide (CID 171708438) is formic acid;3-(6-oxo-1H-pyridazin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide.
What is the SMILES notation for formic acid;3-(6-oxo-1H-pyridazin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide?
The canonical SMILES for formic acid;3-(6-oxo-1H-pyridazin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide is O=C(NC1CCc2ccccc2C1)c1cccc(-c2ccc(=O)[nH]n2)c1.O=CO.
What is the InChIKey of formic acid;3-(6-oxo-1H-pyridazin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide?
The InChIKey is HFUOEVOKBPCSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2.CH2O2/c25-20-11-10-19(23-24-20)16-6-3-7-17(12-16)21(26)22-18-9-8-14-4-1-2-5-15(14)13-18;2-1-3/h1-7,10-12,18H,8-9,13H2,(H,22,26)(H,24,25);1H,(H,2,3).
What are the key properties of formic acid;3-(6-oxo-1H-pyridazin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide?
formic acid;3-(6-oxo-1H-pyridazin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide has a molecular weight of 391.43 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-(6-oxo-1H-pyridazin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide is sourced from PubChem (CID 171708438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).