methyl (3S)-1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxylate

C12H16BrN3O3 — CID 133326755

IUPACmethyl (3S)-1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(c2cnn(C)c(=O)c2Br)C1
InChIInChI=1S/C12H16BrN3O3/c1-15-11(17)10(13)9(6-14-15)16-5-3-4-8(7-16)12(18)19-2/h6,8H,3-5,7H2,1-2H3/t8-/m0/s1
InChIKeyMSBHCFNSWJMIQB-QMMMGPOBSA-N
MW330.18 g/mol
LogP0.93
Rot. Bonds2

About methyl (3S)-1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxylate

methyl (3S)-1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxylate (PubChem CID 133326755) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is methyl (3S)-1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxylate
PubChem CID133326755
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Namemethyl (3S)-1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(c2cnn(C)c(=O)c2Br)C1
InChIInChI=1S/C12H16BrN3O3/c1-15-11(17)10(13)9(6-14-15)16-5-3-4-8(7-16)12(18)19-2/h6,8H,3-5,7H2,1-2H3/t8-/m0/s1
InChIKeyMSBHCFNSWJMIQB-QMMMGPOBSA-N
XLogP0.93
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 133302913
4-bromo-2-methyl-5-piperidin-1-ylpyridazin-3-one
CID 28693448
methyl 1-(3-chloro-4-pyridinyl)piperidine-3-carboxylate
CID 115538455
4-bromo-5-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 133331956
methyl 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 78920258
4-bromo-2-methyl-5-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridazin-3-one
CID 127313792
1-[4-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 133303562
methyl 1-(5-chloropyrimidin-4-yl)piperidine-3-carboxylate
CID 105370413
4-bromo-2-methyl-5-[3-(triazol-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
CID 127640043
methyl 1-(2,6-dimethyl-4-pyridinyl)piperidine-3-carboxylate
CID 114272253
4-bromo-5-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 133362036
4-chloro-2-methyl-5-[(3S)-3-methylpiperidin-1-yl]pyridazin-3-one
CID 33286693

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxylate (CID 133326755) is methyl (3S)-1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(c2cnn(C)c(=O)c2Br)C1.
What is the InChIKey of methyl (3S)-1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxylate?
The InChIKey is MSBHCFNSWJMIQB-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-15-11(17)10(13)9(6-14-15)16-5-3-4-8(7-16)12(18)19-2/h6,8H,3-5,7H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (3S)-1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxylate?
methyl (3S)-1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxylate has a molecular weight of 330.18 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxylate is sourced from PubChem (CID 133326755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).