4-bromo-2-(cyclopropylmethyl)-5-[(2,2-dimethyloxan-4-yl)amino]pyridazin-3-one

C15H22BrN3O2 — CID 114441149

IUPAC4-bromo-2-(cyclopropylmethyl)-5-[(2,2-dimethyloxan-4-yl)amino]pyridazin-3-one
SMILESCC1(C)CC(Nc2cnn(CC3CC3)c(=O)c2Br)CCO1
InChIInChI=1S/C15H22BrN3O2/c1-15(2)7-11(5-6-21-15)18-12-8-17-19(9-10-3-4-10)14(20)13(12)16/h8,10-11,18H,3-7,9H2,1-2H3
InChIKeyIATROTBUJIGONH-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.79
Rot. Bonds4

About 4-bromo-2-(cyclopropylmethyl)-5-[(2,2-dimethyloxan-4-yl)amino]pyridazin-3-one

4-bromo-2-(cyclopropylmethyl)-5-[(2,2-dimethyloxan-4-yl)amino]pyridazin-3-one (PubChem CID 114441149) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is 4-bromo-2-(cyclopropylmethyl)-5-[(2,2-dimethyloxan-4-yl)amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(cyclopropylmethyl)-5-[(2,2-dimethyloxan-4-yl)amino]pyridazin-3-one
PubChem CID114441149
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Name4-bromo-2-(cyclopropylmethyl)-5-[(2,2-dimethyloxan-4-yl)amino]pyridazin-3-one
SMILESCC1(C)CC(Nc2cnn(CC3CC3)c(=O)c2Br)CCO1
InChIInChI=1S/C15H22BrN3O2/c1-15(2)7-11(5-6-21-15)18-12-8-17-19(9-10-3-4-10)14(20)13(12)16/h8,10-11,18H,3-7,9H2,1-2H3
InChIKeyIATROTBUJIGONH-UHFFFAOYSA-N
XLogP2.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-(cyclopropylmethyl)-5-[(1-methylpiperidin-4-yl)amino]pyridazin-3-one
CID 114433149
4-bromo-2-(cyclopropylmethyl)-5-(methylamino)pyridazin-3-one
CID 114431676
4-bromo-2-(cyclopropylmethyl)-5-(thian-3-ylamino)pyridazin-3-one
CID 114443000
4-bromo-2-(cyclopropylmethyl)-5-[[1-(hydroxymethyl)cyclopropyl]amino]pyridazin-3-one
CID 114443191
4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436899
5-[[1-(aminomethyl)cyclopentyl]amino]-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one
CID 114445315
3-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]-N-ethylpropanamide
CID 114441623
4-bromo-2-(2-methoxyethyl)-5-(oxan-4-ylamino)pyridazin-3-one
CID 114433735
3-[[5-bromo-1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]amino]-N,N-dimethylpropanamide
CID 114434107
4-bromo-2-(cyclopropylmethyl)-5-[(3-methoxyoxolan-3-yl)methylamino]pyridazin-3-one
CID 114441836
4-bromo-2-(cyclopropylmethyl)-5-(2,2-difluoroethylamino)pyridazin-3-one
CID 114440775
4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114548054

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-[(2,2-dimethyloxan-4-yl)amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-(cyclopropylmethyl)-5-[(2,2-dimethyloxan-4-yl)amino]pyridazin-3-one (CID 114441149) is 4-bromo-2-(cyclopropylmethyl)-5-[(2,2-dimethyloxan-4-yl)amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(cyclopropylmethyl)-5-[(2,2-dimethyloxan-4-yl)amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(cyclopropylmethyl)-5-[(2,2-dimethyloxan-4-yl)amino]pyridazin-3-one is CC1(C)CC(Nc2cnn(CC3CC3)c(=O)c2Br)CCO1.
What is the InChIKey of 4-bromo-2-(cyclopropylmethyl)-5-[(2,2-dimethyloxan-4-yl)amino]pyridazin-3-one?
The InChIKey is IATROTBUJIGONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-15(2)7-11(5-6-21-15)18-12-8-17-19(9-10-3-4-10)14(20)13(12)16/h8,10-11,18H,3-7,9H2,1-2H3.
What are the key properties of 4-bromo-2-(cyclopropylmethyl)-5-[(2,2-dimethyloxan-4-yl)amino]pyridazin-3-one?
4-bromo-2-(cyclopropylmethyl)-5-[(2,2-dimethyloxan-4-yl)amino]pyridazin-3-one has a molecular weight of 356.26 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(cyclopropylmethyl)-5-[(2,2-dimethyloxan-4-yl)amino]pyridazin-3-one is sourced from PubChem (CID 114441149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).