2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone

C11H13BrF3N3O2 — CID 1100796

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCOCC1
InChIInChI=1S/C11H13BrF3N3O2/c1-7-9(12)10(11(13,14)15)16-18(7)6-8(19)17-2-4-20-5-3-17/h2-6H2,1H3
InChIKeyMDTBXYLWTAXIOB-UHFFFAOYSA-N
MW356.14 g/mol
LogP1.83
Rot. Bonds2

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone (PubChem CID 1100796) has the molecular formula C11H13BrF3N3O2 and a molecular weight of 356.14 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone
PubChem CID1100796
Molecular FormulaC11H13BrF3N3O2
Molecular Weight356.14 g/mol
Exact Mass355.01
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCOCC1
InChIInChI=1S/C11H13BrF3N3O2/c1-7-9(12)10(11(13,14)15)16-18(7)6-8(19)17-2-4-20-5-3-17/h2-6H2,1H3
InChIKeyMDTBXYLWTAXIOB-UHFFFAOYSA-N
XLogP1.83
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.14
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl [4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetate
CID 3460028
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 1100799
Ethyl (4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetate
CID 2778421
2-(5-Methyl-3-trifluoromethyl-pyrazol-1-yl)-1-morpholin-4-yl-ethanone
CID 673378
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-cyclohexyl-N-methylacetamide
CID 1101551
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 1877143
2-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 813465
ethyl 2-(4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate
CID 667784
1-(Azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 1101549
2-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazolyl]-1-piperidylethan-1-one
CID 1242220
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-propylacetamide
CID 1716418
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 2861623

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone (CID 1100796) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCOCC1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is MDTBXYLWTAXIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3N3O2/c1-7-9(12)10(11(13,14)15)16-18(7)6-8(19)17-2-4-20-5-3-17/h2-6H2,1H3.
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 356.14 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 1100796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).