methyl 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]morpholine-3-carboxylate

C14H22BrN3O3 — CID 104775065

IUPACmethyl 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]morpholine-3-carboxylate
SMILESCCc1nn(CC)c(CN2CCOCC2C(=O)OC)c1Br
InChIInChI=1S/C14H22BrN3O3/c1-4-10-13(15)11(18(5-2)16-10)8-17-6-7-21-9-12(17)14(19)20-3/h12H,4-9H2,1-3H3
InChIKeyMOFYKAIYNXVHJY-UHFFFAOYSA-N
MW360.25 g/mol
LogP1.60
Rot. Bonds5

About methyl 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]morpholine-3-carboxylate

methyl 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]morpholine-3-carboxylate (PubChem CID 104775065) has the molecular formula C14H22BrN3O3 and a molecular weight of 360.25 g/mol. Its IUPAC name is methyl 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]morpholine-3-carboxylate
PubChem CID104775065
Molecular FormulaC14H22BrN3O3
Molecular Weight360.25 g/mol
Exact Mass359.08
IUPAC Namemethyl 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]morpholine-3-carboxylate
SMILESCCc1nn(CC)c(CN2CCOCC2C(=O)OC)c1Br
InChIInChI=1S/C14H22BrN3O3/c1-4-10-13(15)11(18(5-2)16-10)8-17-6-7-21-9-12(17)14(19)20-3/h12H,4-9H2,1-3H3
InChIKeyMOFYKAIYNXVHJY-UHFFFAOYSA-N
XLogP1.60
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-ethylmorpholine-3-carboxamide
CID 83105317
methyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]morpholine-3-carboxylate
CID 115752698
1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-2-yl]propan-2-one
CID 79547136
methyl 4-(3-methylbut-2-enyl)morpholine-3-carboxylate
CID 115670618
2-[2-[(3-methoxycarbonylmorpholin-4-yl)methyl]phenyl]acetic acid
CID 104775095
1-(4-bromo-1,3-diethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-ol
CID 103986394
methyl 4-[(6-methoxy-2-pyridinyl)methyl]morpholine-3-carboxylate
CID 113247750
methyl 4-[(2-fluorophenyl)methyl]morpholine-3-carboxylate
CID 113247715
methyl 4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]morpholine-3-carboxylate
CID 113247736
methyl 4-(4-hydroxybutyl)morpholine-3-carboxylate
CID 115670600
methyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3-carboxylate
CID 104773304
(2R)-1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-methylpiperazine
CID 82761869

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]morpholine-3-carboxylate?
The IUPAC name of methyl 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]morpholine-3-carboxylate (CID 104775065) is methyl 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]morpholine-3-carboxylate.
What is the SMILES notation for methyl 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]morpholine-3-carboxylate?
The canonical SMILES for methyl 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]morpholine-3-carboxylate is CCc1nn(CC)c(CN2CCOCC2C(=O)OC)c1Br.
What is the InChIKey of methyl 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]morpholine-3-carboxylate?
The InChIKey is MOFYKAIYNXVHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O3/c1-4-10-13(15)11(18(5-2)16-10)8-17-6-7-21-9-12(17)14(19)20-3/h12H,4-9H2,1-3H3.
What are the key properties of methyl 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]morpholine-3-carboxylate?
methyl 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]morpholine-3-carboxylate has a molecular weight of 360.25 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]morpholine-3-carboxylate is sourced from PubChem (CID 104775065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).