5-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-2-propylpyridazin-3-one

C15H16ClN3O3 — CID 154322666

IUPAC5-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-2-propylpyridazin-3-one
SMILESCCCn1ncc(NCc2ccc3c(c2)OCO3)c(Cl)c1=O
InChIInChI=1S/C15H16ClN3O3/c1-2-5-19-15(20)14(16)11(8-18-19)17-7-10-3-4-12-13(6-10)22-9-21-12/h3-4,6,8,17H,2,5,7,9H2,1H3
InChIKeyQIHAOHBBDNSKBG-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.65
Rot. Bonds5

About 5-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-2-propylpyridazin-3-one

5-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-2-propylpyridazin-3-one (PubChem CID 154322666) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-2-propylpyridazin-3-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-2-propylpyridazin-3-one
PubChem CID154322666
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name5-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-2-propylpyridazin-3-one
SMILESCCCn1ncc(NCc2ccc3c(c2)OCO3)c(Cl)c1=O
InChIInChI=1S/C15H16ClN3O3/c1-2-5-19-15(20)14(16)11(8-18-19)17-7-10-3-4-12-13(6-10)22-9-21-12/h3-4,6,8,17H,2,5,7,9H2,1H3
InChIKeyQIHAOHBBDNSKBG-UHFFFAOYSA-N
XLogP2.65
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-2-propylpyridazin-3-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-2-propylpyridazin-3-one (CID 154322666) is 5-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-2-propylpyridazin-3-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-2-propylpyridazin-3-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-2-propylpyridazin-3-one is CCCn1ncc(NCc2ccc3c(c2)OCO3)c(Cl)c1=O.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-2-propylpyridazin-3-one?
The InChIKey is QIHAOHBBDNSKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-2-5-19-15(20)14(16)11(8-18-19)17-7-10-3-4-12-13(6-10)22-9-21-12/h3-4,6,8,17H,2,5,7,9H2,1H3.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-2-propylpyridazin-3-one?
5-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-2-propylpyridazin-3-one has a molecular weight of 321.76 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylamino)-4-chloro-2-propylpyridazin-3-one is sourced from PubChem (CID 154322666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).