4-bromo-5-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-ylpyridazin-3-one

C12H18BrN3OS — CID 114116816

IUPAC4-bromo-5-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-ylpyridazin-3-one
SMILESCSC1(CNc2cnn(C(C)C)c(=O)c2Br)CC1
InChIInChI=1S/C12H18BrN3OS/c1-8(2)16-11(17)10(13)9(6-15-16)14-7-12(18-3)4-5-12/h6,8,14H,4-5,7H2,1-3H3
InChIKeyKIQYDHOTNLRVSV-UHFFFAOYSA-N
MW332.27 g/mol
LogP2.89
Rot. Bonds5

About 4-bromo-5-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-ylpyridazin-3-one

4-bromo-5-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-ylpyridazin-3-one (PubChem CID 114116816) has the molecular formula C12H18BrN3OS and a molecular weight of 332.27 g/mol. Its IUPAC name is 4-bromo-5-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-ylpyridazin-3-one
PubChem CID114116816
Molecular FormulaC12H18BrN3OS
Molecular Weight332.27 g/mol
Exact Mass331.04
IUPAC Name4-bromo-5-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-ylpyridazin-3-one
SMILESCSC1(CNc2cnn(C(C)C)c(=O)c2Br)CC1
InChIInChI=1S/C12H18BrN3OS/c1-8(2)16-11(17)10(13)9(6-15-16)14-7-12(18-3)4-5-12/h6,8,14H,4-5,7H2,1-3H3
InChIKeyKIQYDHOTNLRVSV-UHFFFAOYSA-N
XLogP2.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-methyl-5-[(1-methylsulfanylcyclopropyl)methylamino]pyridazin-3-one
CID 107268999
4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434796
4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436905
5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114444481
4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114431125
4-bromo-2-propan-2-yl-5-(2-pyrrolidin-1-ylethylamino)pyridazin-3-one
CID 114437350
4-bromo-5-[(2-ethyl-2-hydroxybutyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114439279
4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114434164
4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propan-2-ylpyridazin-3-one
CID 106177976
4-bromo-5-(4-methoxybutylamino)-2-propan-2-ylpyridazin-3-one
CID 114436294
4-bromo-2-propan-2-yl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106326018
4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434481

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-ylpyridazin-3-one (CID 114116816) is 4-bromo-5-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-ylpyridazin-3-one is CSC1(CNc2cnn(C(C)C)c(=O)c2Br)CC1.
What is the InChIKey of 4-bromo-5-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is KIQYDHOTNLRVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3OS/c1-8(2)16-11(17)10(13)9(6-15-16)14-7-12(18-3)4-5-12/h6,8,14H,4-5,7H2,1-3H3.
What are the key properties of 4-bromo-5-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-ylpyridazin-3-one?
4-bromo-5-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 332.27 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114116816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).