2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyridazin-3-ylpyrazolidine-3-carboxamide

C17H26N6O4 — CID 77136768

IUPAC2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyridazin-3-ylpyrazolidine-3-carboxamide
SMILESCCCCCC(CN(O)C=O)C(=O)N1NCCC1C(=O)Nc1cccnn1
InChIInChI=1S/C17H26N6O4/c1-2-3-4-6-13(11-22(27)12-24)17(26)23-14(8-10-19-23)16(25)20-15-7-5-9-18-21-15/h5,7,9,12-14,19,27H,2-4,6,8,10-11H2,1H3,(H,20,21,25)
InChIKeyBADAYKJUTHOHHE-UHFFFAOYSA-N
MW378.43 g/mol
LogP0.56
Rot. Bonds10

About 2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyridazin-3-ylpyrazolidine-3-carboxamide

2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyridazin-3-ylpyrazolidine-3-carboxamide (PubChem CID 77136768) has the molecular formula C17H26N6O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyridazin-3-ylpyrazolidine-3-carboxamide.

Molecular Properties

Compound Name2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyridazin-3-ylpyrazolidine-3-carboxamide
PubChem CID77136768
Molecular FormulaC17H26N6O4
Molecular Weight378.43 g/mol
Exact Mass378.20
IUPAC Name2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyridazin-3-ylpyrazolidine-3-carboxamide
SMILESCCCCCC(CN(O)C=O)C(=O)N1NCCC1C(=O)Nc1cccnn1
InChIInChI=1S/C17H26N6O4/c1-2-3-4-6-13(11-22(27)12-24)17(26)23-14(8-10-19-23)16(25)20-15-7-5-9-18-21-15/h5,7,9,12-14,19,27H,2-4,6,8,10-11H2,1H3,(H,20,21,25)
InChIKeyBADAYKJUTHOHHE-UHFFFAOYSA-N
XLogP0.56
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyridazin-3-ylpyrazolidine-3-carboxamide?
The IUPAC name of 2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyridazin-3-ylpyrazolidine-3-carboxamide (CID 77136768) is 2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyridazin-3-ylpyrazolidine-3-carboxamide.
What is the SMILES notation for 2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyridazin-3-ylpyrazolidine-3-carboxamide?
The canonical SMILES for 2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyridazin-3-ylpyrazolidine-3-carboxamide is CCCCCC(CN(O)C=O)C(=O)N1NCCC1C(=O)Nc1cccnn1.
What is the InChIKey of 2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyridazin-3-ylpyrazolidine-3-carboxamide?
The InChIKey is BADAYKJUTHOHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O4/c1-2-3-4-6-13(11-22(27)12-24)17(26)23-14(8-10-19-23)16(25)20-15-7-5-9-18-21-15/h5,7,9,12-14,19,27H,2-4,6,8,10-11H2,1H3,(H,20,21,25).
What are the key properties of 2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyridazin-3-ylpyrazolidine-3-carboxamide?
2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyridazin-3-ylpyrazolidine-3-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 0.56, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyridazin-3-ylpyrazolidine-3-carboxamide is sourced from PubChem (CID 77136768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).