[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylmorpholin-4-yl)methanone

C12H15BrF3N3O2 — CID 4768628

IUPAC[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2c(Br)c(C(F)(F)F)nn2C)CC(C)O1
InChIInChI=1S/C12H15BrF3N3O2/c1-6-4-19(5-7(2)21-6)11(20)9-8(13)10(12(14,15)16)17-18(9)3/h6-7H,4-5H2,1-3H3
InChIKeyCFFSWULQGJGLPE-UHFFFAOYSA-N
MW370.17 g/mol
LogP2.45
Rot. Bonds1

About [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylmorpholin-4-yl)methanone

[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylmorpholin-4-yl)methanone (PubChem CID 4768628) has the molecular formula C12H15BrF3N3O2 and a molecular weight of 370.17 g/mol. Its IUPAC name is [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylmorpholin-4-yl)methanone
PubChem CID4768628
Molecular FormulaC12H15BrF3N3O2
Molecular Weight370.17 g/mol
Exact Mass369.03
IUPAC Name[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2c(Br)c(C(F)(F)F)nn2C)CC(C)O1
InChIInChI=1S/C12H15BrF3N3O2/c1-6-4-19(5-7(2)21-6)11(20)9-8(13)10(12(14,15)16)17-18(9)3/h6-7H,4-5H2,1-3H3
InChIKeyCFFSWULQGJGLPE-UHFFFAOYSA-N
XLogP2.45
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylmorpholin-4-yl)methanone?
The IUPAC name of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylmorpholin-4-yl)methanone (CID 4768628) is [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylmorpholin-4-yl)methanone is CC1CN(C(=O)c2c(Br)c(C(F)(F)F)nn2C)CC(C)O1.
What is the InChIKey of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylmorpholin-4-yl)methanone?
The InChIKey is CFFSWULQGJGLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N3O2/c1-6-4-19(5-7(2)21-6)11(20)9-8(13)10(12(14,15)16)17-18(9)3/h6-7H,4-5H2,1-3H3.
What are the key properties of [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylmorpholin-4-yl)methanone?
[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylmorpholin-4-yl)methanone has a molecular weight of 370.17 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-(2,6-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 4768628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).