methyl 3-bromo-1-methyl-4-[1-[(3R)-3-methylmorpholin-4-yl]ethylideneamino]pyrazole-5-carboxylate

C13H19BrN4O3 — CID 168878199

IUPACmethyl 3-bromo-1-methyl-4-[1-[(3R)-3-methylmorpholin-4-yl]ethylideneamino]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(/N=C(\C)N2CCOC[C@H]2C)c(Br)nn1C
InChIInChI=1S/C13H19BrN4O3/c1-8-7-21-6-5-18(8)9(2)15-10-11(13(19)20-4)17(3)16-12(10)14/h8H,5-7H2,1-4H3/b15-9+/t8-/m1/s1
InChIKeyFKYJRDGDSMTLFF-CCMDUDBRSA-N
MW359.22 g/mol
LogP1.74
Rot. Bonds2

About methyl 3-bromo-1-methyl-4-[1-[(3R)-3-methylmorpholin-4-yl]ethylideneamino]pyrazole-5-carboxylate

methyl 3-bromo-1-methyl-4-[1-[(3R)-3-methylmorpholin-4-yl]ethylideneamino]pyrazole-5-carboxylate (PubChem CID 168878199) has the molecular formula C13H19BrN4O3 and a molecular weight of 359.22 g/mol. Its IUPAC name is methyl 3-bromo-1-methyl-4-[1-[(3R)-3-methylmorpholin-4-yl]ethylideneamino]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-1-methyl-4-[1-[(3R)-3-methylmorpholin-4-yl]ethylideneamino]pyrazole-5-carboxylate
PubChem CID168878199
Molecular FormulaC13H19BrN4O3
Molecular Weight359.22 g/mol
Exact Mass358.06
IUPAC Namemethyl 3-bromo-1-methyl-4-[1-[(3R)-3-methylmorpholin-4-yl]ethylideneamino]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(/N=C(\C)N2CCOC[C@H]2C)c(Br)nn1C
InChIInChI=1S/C13H19BrN4O3/c1-8-7-21-6-5-18(8)9(2)15-10-11(13(19)20-4)17(3)16-12(10)14/h8H,5-7H2,1-4H3/b15-9+/t8-/m1/s1
InChIKeyFKYJRDGDSMTLFF-CCMDUDBRSA-N
XLogP1.74
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 3-bromo-1-methyl-4-[1-[(3R)-3-methylmorpholin-4-yl]ethylideneamino]pyrazole-5-carboxylate with MolForge

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Related Compounds

methyl 3-methylmorpholine-4-carboxylate
CID 110292243
(4-amino-1,3-dimethylpyrazol-5-yl)-(3-methylmorpholin-4-yl)methanone
CID 66122598
2-methoxy-1-(3-methylmorpholin-4-yl)propan-1-one
CID 115588328
(4-amino-1-methylpyrazol-5-yl)-[(3R)-3-methylmorpholin-4-yl]methanone
CID 106773672
(2-bromo-3-pyridinyl)-(3-methylmorpholin-4-yl)methanone
CID 103752337
2-hydroxy-2-methyl-1-(3-methylmorpholin-4-yl)propan-1-one
CID 103429510
3-methyl-1-(3-methylmorpholin-4-yl)but-2-en-1-one
CID 130157030
(6-methoxypyrazin-2-yl)-[(3R)-3-methylmorpholin-4-yl]methanone
CID 136581263
methyl 2-methyl-6-(3-methylmorpholin-4-yl)pyridine-3-carboxylate
CID 133418545
2-(4-aminophenyl)-2-methyl-1-[(3R)-3-methylmorpholin-4-yl]propan-1-one
CID 106774544
3-methyl-4-prop-1-en-2-ylmorpholine
CID 145355299
methyl 4-[(3R)-3-methylmorpholin-4-yl]-2-(2-methylpyrazol-3-yl)imidazo[1,5-a]pyrimidine-8-carboxylate
CID 166926752

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-1-methyl-4-[1-[(3R)-3-methylmorpholin-4-yl]ethylideneamino]pyrazole-5-carboxylate?
The IUPAC name of methyl 3-bromo-1-methyl-4-[1-[(3R)-3-methylmorpholin-4-yl]ethylideneamino]pyrazole-5-carboxylate (CID 168878199) is methyl 3-bromo-1-methyl-4-[1-[(3R)-3-methylmorpholin-4-yl]ethylideneamino]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-bromo-1-methyl-4-[1-[(3R)-3-methylmorpholin-4-yl]ethylideneamino]pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-bromo-1-methyl-4-[1-[(3R)-3-methylmorpholin-4-yl]ethylideneamino]pyrazole-5-carboxylate is COC(=O)c1c(/N=C(\C)N2CCOC[C@H]2C)c(Br)nn1C.
What is the InChIKey of methyl 3-bromo-1-methyl-4-[1-[(3R)-3-methylmorpholin-4-yl]ethylideneamino]pyrazole-5-carboxylate?
The InChIKey is FKYJRDGDSMTLFF-CCMDUDBRSA-N. The full InChI is InChI=1S/C13H19BrN4O3/c1-8-7-21-6-5-18(8)9(2)15-10-11(13(19)20-4)17(3)16-12(10)14/h8H,5-7H2,1-4H3/b15-9+/t8-/m1/s1.
What are the key properties of methyl 3-bromo-1-methyl-4-[1-[(3R)-3-methylmorpholin-4-yl]ethylideneamino]pyrazole-5-carboxylate?
methyl 3-bromo-1-methyl-4-[1-[(3R)-3-methylmorpholin-4-yl]ethylideneamino]pyrazole-5-carboxylate has a molecular weight of 359.22 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-1-methyl-4-[1-[(3R)-3-methylmorpholin-4-yl]ethylideneamino]pyrazole-5-carboxylate is sourced from PubChem (CID 168878199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).