methyl 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]morpholine-2-carboxylate

C13H20BrN3O3 — CID 115537320

IUPACmethyl 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]morpholine-2-carboxylate
SMILESCCc1nn(C)c(CN2CCOC(C(=O)OC)C2)c1Br
InChIInChI=1S/C13H20BrN3O3/c1-4-9-12(14)10(16(2)15-9)7-17-5-6-20-11(8-17)13(18)19-3/h11H,4-8H2,1-3H3
InChIKeyBZVAZZSGKAHXIP-UHFFFAOYSA-N
MW346.23 g/mol
LogP1.12
Rot. Bonds4

About methyl 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]morpholine-2-carboxylate

methyl 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]morpholine-2-carboxylate (PubChem CID 115537320) has the molecular formula C13H20BrN3O3 and a molecular weight of 346.23 g/mol. Its IUPAC name is methyl 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]morpholine-2-carboxylate
PubChem CID115537320
Molecular FormulaC13H20BrN3O3
Molecular Weight346.23 g/mol
Exact Mass345.07
IUPAC Namemethyl 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]morpholine-2-carboxylate
SMILESCCc1nn(C)c(CN2CCOC(C(=O)OC)C2)c1Br
InChIInChI=1S/C13H20BrN3O3/c1-4-9-12(14)10(16(2)15-9)7-17-5-6-20-11(8-17)13(18)19-3/h11H,4-8H2,1-3H3
InChIKeyBZVAZZSGKAHXIP-UHFFFAOYSA-N
XLogP1.12
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-ethylmorpholine-2-carboxylate
CID 78926280
methyl 4-octylmorpholine-2-carboxylate
CID 79002818
methyl 4-[(1-methylimidazol-2-yl)methyl]morpholine-2-carboxylate
CID 78926351
4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]morpholine-2-carboximidamide
CID 79681458
methyl 4-(2-ethoxyethyl)morpholine-2-carboxylate
CID 78927291
methyl 4-[(3,4-dichlorophenyl)methyl]morpholine-2-carboxylate
CID 78926417
methyl 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]morpholine-2-carboxylate
CID 113331028
N-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine
CID 104930942
methyl (2S)-4-[(2-bromo-5-fluorophenyl)methyl]morpholine-2-carboxylate
CID 95295840
methyl 4-(2-ethoxy-2-oxoethyl)morpholine-2-carboxylate
CID 78927241
methyl 4-[(2-fluorophenyl)methyl]morpholine-2-carboxylate
CID 78926315
methyl 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]morpholine-2-carboxylate
CID 78926318

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]morpholine-2-carboxylate?
The IUPAC name of methyl 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]morpholine-2-carboxylate (CID 115537320) is methyl 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]morpholine-2-carboxylate.
What is the SMILES notation for methyl 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]morpholine-2-carboxylate?
The canonical SMILES for methyl 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]morpholine-2-carboxylate is CCc1nn(C)c(CN2CCOC(C(=O)OC)C2)c1Br.
What is the InChIKey of methyl 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]morpholine-2-carboxylate?
The InChIKey is BZVAZZSGKAHXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3/c1-4-9-12(14)10(16(2)15-9)7-17-5-6-20-11(8-17)13(18)19-3/h11H,4-8H2,1-3H3.
What are the key properties of methyl 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]morpholine-2-carboxylate?
methyl 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]morpholine-2-carboxylate has a molecular weight of 346.23 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]morpholine-2-carboxylate is sourced from PubChem (CID 115537320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).