3-cyclopropyl-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione

C13H16N4O2 — CID 106897973

IUPAC3-cyclopropyl-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione
SMILESO=C1CCN(Cc2cccnn2)C(=O)C(C2CC2)N1
InChIInChI=1S/C13H16N4O2/c18-11-5-7-17(8-10-2-1-6-14-16-10)13(19)12(15-11)9-3-4-9/h1-2,6,9,12H,3-5,7-8H2,(H,15,18)
InChIKeyGBTIEOLYMTZGGH-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.10
Rot. Bonds3

About 3-cyclopropyl-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione

3-cyclopropyl-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione (PubChem CID 106897973) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-cyclopropyl-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione
PubChem CID106897973
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-cyclopropyl-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione
SMILESO=C1CCN(Cc2cccnn2)C(=O)C(C2CC2)N1
InChIInChI=1S/C13H16N4O2/c18-11-5-7-17(8-10-2-1-6-14-16-10)13(19)12(15-11)9-3-4-9/h1-2,6,9,12H,3-5,7-8H2,(H,15,18)
InChIKeyGBTIEOLYMTZGGH-UHFFFAOYSA-N
XLogP0.10
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-cyclopropyl-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione (CID 106897973) is 3-cyclopropyl-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-cyclopropyl-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione is O=C1CCN(Cc2cccnn2)C(=O)C(C2CC2)N1.
What is the InChIKey of 3-cyclopropyl-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione?
The InChIKey is GBTIEOLYMTZGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c18-11-5-7-17(8-10-2-1-6-14-16-10)13(19)12(15-11)9-3-4-9/h1-2,6,9,12H,3-5,7-8H2,(H,15,18).
What are the key properties of 3-cyclopropyl-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione?
3-cyclopropyl-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione has a molecular weight of 260.30 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(pyridazin-3-ylmethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 106897973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).