1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C13H17BrF3N3O — CID 1101549

IUPAC1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCCCCC1
InChIInChI=1S/C13H17BrF3N3O/c1-9-11(14)12(13(15,16)17)18-20(9)8-10(21)19-6-4-2-3-5-7-19/h2-8H2,1H3
InChIKeyDLZNUTCESSVRRL-UHFFFAOYSA-N
MW368.20 g/mol
LogP3.38
Rot. Bonds2

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

1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 1101549) has the molecular formula C13H17BrF3N3O and a molecular weight of 368.20 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID1101549
Molecular FormulaC13H17BrF3N3O
Molecular Weight368.20 g/mol
Exact Mass367.05
IUPAC Name1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCCCCC1
InChIInChI=1S/C13H17BrF3N3O/c1-9-11(14)12(13(15,16)17)18-20(9)8-10(21)19-6-4-2-3-5-7-19/h2-8H2,1H3
InChIKeyDLZNUTCESSVRRL-UHFFFAOYSA-N
XLogP3.38
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 1244557
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-cyclohexyl-N-methylacetamide
CID 1101551
2-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 813465
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-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 35294393
2-[4-Bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-propylpiperazin-1-yl)ethanone
CID 35294398
2-[4-Bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 35294404
3-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-propylpiperazin-1-yl)propan-1-one
CID 35524571
1-[4-[(4-Bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 56785502
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(cyanomethyl)acetamide
CID 4356591

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 1101549) is 1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is DLZNUTCESSVRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3N3O/c1-9-11(14)12(13(15,16)17)18-20(9)8-10(21)19-6-4-2-3-5-7-19/h2-8H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 368.20 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 1101549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).