4-chloro-2-methyl-5-(4-propyl-1,4-diazepan-1-yl)pyridazin-3-one

C13H21ClN4O — CID 133314325

IUPAC4-chloro-2-methyl-5-(4-propyl-1,4-diazepan-1-yl)pyridazin-3-one
SMILESCCCN1CCCN(c2cnn(C)c(=O)c2Cl)CC1
InChIInChI=1S/C13H21ClN4O/c1-3-5-17-6-4-7-18(9-8-17)11-10-15-16(2)13(19)12(11)14/h10H,3-9H2,1-2H3
InChIKeyCXKXXOOITJSAFG-UHFFFAOYSA-N
MW284.79 g/mol
LogP1.36
Rot. Bonds3

About 4-chloro-2-methyl-5-(4-propyl-1,4-diazepan-1-yl)pyridazin-3-one

4-chloro-2-methyl-5-(4-propyl-1,4-diazepan-1-yl)pyridazin-3-one (PubChem CID 133314325) has the molecular formula C13H21ClN4O and a molecular weight of 284.79 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-(4-propyl-1,4-diazepan-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-methyl-5-(4-propyl-1,4-diazepan-1-yl)pyridazin-3-one
PubChem CID133314325
Molecular FormulaC13H21ClN4O
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name4-chloro-2-methyl-5-(4-propyl-1,4-diazepan-1-yl)pyridazin-3-one
SMILESCCCN1CCCN(c2cnn(C)c(=O)c2Cl)CC1
InChIInChI=1S/C13H21ClN4O/c1-3-5-17-6-4-7-18(9-8-17)11-10-15-16(2)13(19)12(11)14/h10H,3-9H2,1-2H3
InChIKeyCXKXXOOITJSAFG-UHFFFAOYSA-N
XLogP1.36
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-(4-propyl-1,4-diazepan-1-yl)pyridazin-3-one?
The IUPAC name of 4-chloro-2-methyl-5-(4-propyl-1,4-diazepan-1-yl)pyridazin-3-one (CID 133314325) is 4-chloro-2-methyl-5-(4-propyl-1,4-diazepan-1-yl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-methyl-5-(4-propyl-1,4-diazepan-1-yl)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-methyl-5-(4-propyl-1,4-diazepan-1-yl)pyridazin-3-one is CCCN1CCCN(c2cnn(C)c(=O)c2Cl)CC1.
What is the InChIKey of 4-chloro-2-methyl-5-(4-propyl-1,4-diazepan-1-yl)pyridazin-3-one?
The InChIKey is CXKXXOOITJSAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O/c1-3-5-17-6-4-7-18(9-8-17)11-10-15-16(2)13(19)12(11)14/h10H,3-9H2,1-2H3.
What are the key properties of 4-chloro-2-methyl-5-(4-propyl-1,4-diazepan-1-yl)pyridazin-3-one?
4-chloro-2-methyl-5-(4-propyl-1,4-diazepan-1-yl)pyridazin-3-one has a molecular weight of 284.79 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-(4-propyl-1,4-diazepan-1-yl)pyridazin-3-one is sourced from PubChem (CID 133314325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).