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

C13H18BrF3N4O2 — CID 1100799

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)NCCN1CCOCC1
InChIInChI=1S/C13H18BrF3N4O2/c1-9-11(14)12(13(15,16)17)19-21(9)8-10(22)18-2-3-20-4-6-23-7-5-20/h2-8H2,1H3,(H,18,22)
InChIKeyQDQSPYVBENYUFW-UHFFFAOYSA-N
MW399.21 g/mol
LogP1.42
Rot. Bonds5

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 1100799) has the molecular formula C13H18BrF3N4O2 and a molecular weight of 399.21 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID1100799
Molecular FormulaC13H18BrF3N4O2
Molecular Weight399.21 g/mol
Exact Mass398.06
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)NCCN1CCOCC1
InChIInChI=1S/C13H18BrF3N4O2/c1-9-11(14)12(13(15,16)17)19-21(9)8-10(22)18-2-3-20-4-6-23-7-5-20/h2-8H2,1H3,(H,18,22)
InChIKeyQDQSPYVBENYUFW-UHFFFAOYSA-N
XLogP1.42
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 1877143
2-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazolyl]-1-morpholin-4-ylethan-1-one
CID 1100796
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
2-[4-Bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 35294126
3-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-propylpiperazin-1-yl)propan-1-one
CID 35524571
2-[2-[(dimethylamino)methyl]morpholin-4-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 53605725
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(cyanomethyl)acetamide
CID 4356591
4-Bromo-1,3-dimethyl-N~5~-(1-methyl-2-morpholinoethyl)-1H-pyrazole-5-carboxamide
CID 4770997
2-[4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-[3-(morpholin-4-yl)propyl]acetamide
CID 19519993
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-butylacetamide
CID 1899616

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-morpholin-4-ylethyl)acetamide (CID 1100799) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-morpholin-4-ylethyl)acetamide is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)NCCN1CCOCC1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is QDQSPYVBENYUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF3N4O2/c1-9-11(14)12(13(15,16)17)19-21(9)8-10(22)18-2-3-20-4-6-23-7-5-20/h2-8H2,1H3,(H,18,22).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-morpholin-4-ylethyl)acetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 399.21 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 1100799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).