4-chloro-5-[(1-methylazepan-3-yl)amino]-2-propan-2-ylpyridazin-3-one

C14H23ClN4O — CID 121472669

IUPAC4-chloro-5-[(1-methylazepan-3-yl)amino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NC2CCCCN(C)C2)c(Cl)c1=O
InChIInChI=1S/C14H23ClN4O/c1-10(2)19-14(20)13(15)12(8-16-19)17-11-6-4-5-7-18(3)9-11/h8,10-11,17H,4-7,9H2,1-3H3
InChIKeySSSRBHYXFLBWBL-UHFFFAOYSA-N
MW298.82 g/mol
LogP2.37
Rot. Bonds3

About 4-chloro-5-[(1-methylazepan-3-yl)amino]-2-propan-2-ylpyridazin-3-one

4-chloro-5-[(1-methylazepan-3-yl)amino]-2-propan-2-ylpyridazin-3-one (PubChem CID 121472669) has the molecular formula C14H23ClN4O and a molecular weight of 298.82 g/mol. Its IUPAC name is 4-chloro-5-[(1-methylazepan-3-yl)amino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(1-methylazepan-3-yl)amino]-2-propan-2-ylpyridazin-3-one
PubChem CID121472669
Molecular FormulaC14H23ClN4O
Molecular Weight298.82 g/mol
Exact Mass298.16
IUPAC Name4-chloro-5-[(1-methylazepan-3-yl)amino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NC2CCCCN(C)C2)c(Cl)c1=O
InChIInChI=1S/C14H23ClN4O/c1-10(2)19-14(20)13(15)12(8-16-19)17-11-6-4-5-7-18(3)9-11/h8,10-11,17H,4-7,9H2,1-3H3
InChIKeySSSRBHYXFLBWBL-UHFFFAOYSA-N
XLogP2.37
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(1-methylazepan-3-yl)amino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(1-methylazepan-3-yl)amino]-2-propan-2-ylpyridazin-3-one (CID 121472669) is 4-chloro-5-[(1-methylazepan-3-yl)amino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(1-methylazepan-3-yl)amino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(1-methylazepan-3-yl)amino]-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NC2CCCCN(C)C2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(1-methylazepan-3-yl)amino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is SSSRBHYXFLBWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O/c1-10(2)19-14(20)13(15)12(8-16-19)17-11-6-4-5-7-18(3)9-11/h8,10-11,17H,4-7,9H2,1-3H3.
What are the key properties of 4-chloro-5-[(1-methylazepan-3-yl)amino]-2-propan-2-ylpyridazin-3-one?
4-chloro-5-[(1-methylazepan-3-yl)amino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 298.82 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(1-methylazepan-3-yl)amino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 121472669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).