N-(1,3-benzodioxol-5-ylmethyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide

C17H18N4O4 — CID 91909561

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCN(c2cn[nH]c(=O)c2)C1
InChIInChI=1S/C17H18N4O4/c22-16-6-13(8-19-20-16)21-4-3-12(9-21)17(23)18-7-11-1-2-14-15(5-11)25-10-24-14/h1-2,5-6,8,12H,3-4,7,9-10H2,(H,18,23)(H,20,22)
InChIKeyIPSVEARWZJVWMQ-UHFFFAOYSA-N
MW342.36 g/mol
LogP0.64
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 91909561) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide
PubChem CID91909561
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCN(c2cn[nH]c(=O)c2)C1
InChIInChI=1S/C17H18N4O4/c22-16-6-13(8-19-20-16)21-4-3-12(9-21)17(23)18-7-11-1-2-14-15(5-11)25-10-24-14/h1-2,5-6,8,12H,3-4,7,9-10H2,(H,18,23)(H,20,22)
InChIKeyIPSVEARWZJVWMQ-UHFFFAOYSA-N
XLogP0.64
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide (CID 91909561) is N-(1,3-benzodioxol-5-ylmethyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2cn[nH]c(=O)c2)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is IPSVEARWZJVWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c22-16-6-13(8-19-20-16)21-4-3-12(9-21)17(23)18-7-11-1-2-14-15(5-11)25-10-24-14/h1-2,5-6,8,12H,3-4,7,9-10H2,(H,18,23)(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 342.36 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 91909561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).