methyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]morpholine-3-carboxylate

C12H18ClN3O3 — CID 115752698

IUPACmethyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C12H18ClN3O3/c1-8-9(11(13)15(2)14-8)6-16-4-5-19-7-10(16)12(17)18-3/h10H,4-7H2,1-3H3
InChIKeyKGSIWYVDONJLHF-UHFFFAOYSA-N
MW287.75 g/mol
LogP0.76
Rot. Bonds3

About methyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]morpholine-3-carboxylate

methyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]morpholine-3-carboxylate (PubChem CID 115752698) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is methyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]morpholine-3-carboxylate
PubChem CID115752698
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Namemethyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C12H18ClN3O3/c1-8-9(11(13)15(2)14-8)6-16-4-5-19-7-10(16)12(17)18-3/h10H,4-7H2,1-3H3
InChIKeyKGSIWYVDONJLHF-UHFFFAOYSA-N
XLogP0.76
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methylmorpholine
CID 60796849
4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethylmorpholine
CID 60795842
ethane;methyl 4-methylmorpholine-3-carboxylate
CID 144576536
methyl 4-[(3-chloro-2-fluorophenyl)methyl]morpholine-3-carboxylate
CID 103886869
methyl 4-(3-methylbut-2-enyl)morpholine-3-carboxylate
CID 115670618
methyl 4-(4-hydroxybutyl)morpholine-3-carboxylate
CID 115670600
methyl 4-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]morpholine-3-carboxylate
CID 104775065
methyl 4-[(5-chloro-2-methoxyphenyl)methyl]morpholine-3-carboxylate
CID 115670695
2-[2-[(3-methoxycarbonylmorpholin-4-yl)methyl]phenyl]acetic acid
CID 104775095
methyl 4-[(5-fluoro-2-methylphenyl)methyl]morpholine-3-carboxylate
CID 115970488
methyl 4-[(6-methoxy-2-pyridinyl)methyl]morpholine-3-carboxylate
CID 113247750
[(2S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 128980021

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]morpholine-3-carboxylate?
The IUPAC name of methyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]morpholine-3-carboxylate (CID 115752698) is methyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]morpholine-3-carboxylate.
What is the SMILES notation for methyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]morpholine-3-carboxylate?
The canonical SMILES for methyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]morpholine-3-carboxylate is COC(=O)C1COCCN1Cc1c(C)nn(C)c1Cl.
What is the InChIKey of methyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]morpholine-3-carboxylate?
The InChIKey is KGSIWYVDONJLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3/c1-8-9(11(13)15(2)14-8)6-16-4-5-19-7-10(16)12(17)18-3/h10H,4-7H2,1-3H3.
What are the key properties of methyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]morpholine-3-carboxylate?
methyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]morpholine-3-carboxylate has a molecular weight of 287.75 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]morpholine-3-carboxylate is sourced from PubChem (CID 115752698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).