2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone

C14H18BrF3N2O — CID 105110799

IUPAC2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
SMILESCc1nn(C)c(CC(=O)C2CCC(C(F)(F)F)CC2)c1Br
InChIInChI=1S/C14H18BrF3N2O/c1-8-13(15)11(20(2)19-8)7-12(21)9-3-5-10(6-4-9)14(16,17)18/h9-10H,3-7H2,1-2H3
InChIKeyTVWQTCKETQPVHX-UHFFFAOYSA-N
MW367.21 g/mol
LogP3.97
Rot. Bonds3

About 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone (PubChem CID 105110799) has the molecular formula C14H18BrF3N2O and a molecular weight of 367.21 g/mol. Its IUPAC name is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
PubChem CID105110799
Molecular FormulaC14H18BrF3N2O
Molecular Weight367.21 g/mol
Exact Mass366.06
IUPAC Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
SMILESCc1nn(C)c(CC(=O)C2CCC(C(F)(F)F)CC2)c1Br
InChIInChI=1S/C14H18BrF3N2O/c1-8-13(15)11(20(2)19-8)7-12(21)9-3-5-10(6-4-9)14(16,17)18/h9-10H,3-7H2,1-2H3
InChIKeyTVWQTCKETQPVHX-UHFFFAOYSA-N
XLogP3.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 113289661
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-methyloxolan-3-yl)ethanone
CID 114982061
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4-methylpyrrolidin-3-yl)ethanone
CID 116572602
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanone
CID 114982057
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
CID 113299251
1-cyclopropyl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105107419
1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one
CID 116659405
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114982267
1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one
CID 79404360
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-pyrrolidin-3-ylpropan-2-one
CID 116583481
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclohexylidenepropan-2-one
CID 103457727
2-(1-ethylimidazol-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 105115224

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone?
The IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone (CID 105110799) is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone.
What is the SMILES notation for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone?
The canonical SMILES for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone is Cc1nn(C)c(CC(=O)C2CCC(C(F)(F)F)CC2)c1Br.
What is the InChIKey of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone?
The InChIKey is TVWQTCKETQPVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N2O/c1-8-13(15)11(20(2)19-8)7-12(21)9-3-5-10(6-4-9)14(16,17)18/h9-10H,3-7H2,1-2H3.
What are the key properties of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone?
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone has a molecular weight of 367.21 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone is sourced from PubChem (CID 105110799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).