1-[[5-bromo-2-[[1-(trifluoromethyl)cyclopentyl]methoxy]phenyl]methyl]-5-methylpyrazole

C18H20BrF3N2O — CID 141409305

IUPAC1-[[5-bromo-2-[[1-(trifluoromethyl)cyclopentyl]methoxy]phenyl]methyl]-5-methylpyrazole
SMILESCc1ccnn1Cc1cc(Br)ccc1OCC1(C(F)(F)F)CCCC1
InChIInChI=1S/C18H20BrF3N2O/c1-13-6-9-23-24(13)11-14-10-15(19)4-5-16(14)25-12-17(18(20,21)22)7-2-3-8-17/h4-6,9-10H,2-3,7-8,11-12H2,1H3
InChIKeyQBLUCKGAHPQXKY-UHFFFAOYSA-N
MW417.27 g/mol
LogP5.50
Rot. Bonds5

About 1-[[5-bromo-2-[[1-(trifluoromethyl)cyclopentyl]methoxy]phenyl]methyl]-5-methylpyrazole

1-[[5-bromo-2-[[1-(trifluoromethyl)cyclopentyl]methoxy]phenyl]methyl]-5-methylpyrazole (PubChem CID 141409305) has the molecular formula C18H20BrF3N2O and a molecular weight of 417.27 g/mol. Its IUPAC name is 1-[[5-bromo-2-[[1-(trifluoromethyl)cyclopentyl]methoxy]phenyl]methyl]-5-methylpyrazole.

Molecular Properties

Compound Name1-[[5-bromo-2-[[1-(trifluoromethyl)cyclopentyl]methoxy]phenyl]methyl]-5-methylpyrazole
PubChem CID141409305
Molecular FormulaC18H20BrF3N2O
Molecular Weight417.27 g/mol
Exact Mass416.07
IUPAC Name1-[[5-bromo-2-[[1-(trifluoromethyl)cyclopentyl]methoxy]phenyl]methyl]-5-methylpyrazole
SMILESCc1ccnn1Cc1cc(Br)ccc1OCC1(C(F)(F)F)CCCC1
InChIInChI=1S/C18H20BrF3N2O/c1-13-6-9-23-24(13)11-14-10-15(19)4-5-16(14)25-12-17(18(20,21)22)7-2-3-8-17/h4-6,9-10H,2-3,7-8,11-12H2,1H3
InChIKeyQBLUCKGAHPQXKY-UHFFFAOYSA-N
XLogP5.50
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.27
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-Bromo-2-methoxyphenyl)-1-phenylpyrazole
CID 155516819
1-Benzyl-3-(5-bromo-2-methoxyphenyl)pyrazole
CID 155517362
3-(5-Bromo-2-methoxyphenyl)-1-prop-2-enylpyrazole
CID 155568079
7-bromo-4-[1-(3-methyl-1H-pyrazol-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-3-one
CID 71793844
5-[[3-Bromo-4-(difluoromethoxy)phenyl]methyl]-1-methylpyrazole
CID 58020269
3-(2-Ethoxy-4-fluorophenyl)-1-methylpyrazole
CID 58898669
3-(4-bromo-2-methyl-2H-pyrazol-3-yl)-4-[2-((S)-3-fluoro-pyrrolidin-1-yl)-ethoxy]-phenylamine
CID 58964318
3-(4-Bromo-1-methylpyrazol-5-yl)-4-[2-(3-fluoropyrrolidin-1-yl)ethoxy]aniline
CID 66928798
5-(3-Bromophenyl)-1-ethyl-3-[4-(trifluoromethyl)phenoxy]pyrazole
CID 67110843
(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]-1H-pyrazole
CID 67111295
[1-[[5-Bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
CID 69143706
[1-[[5-Bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
CID 69143875

Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-2-[[1-(trifluoromethyl)cyclopentyl]methoxy]phenyl]methyl]-5-methylpyrazole?
The IUPAC name of 1-[[5-bromo-2-[[1-(trifluoromethyl)cyclopentyl]methoxy]phenyl]methyl]-5-methylpyrazole (CID 141409305) is 1-[[5-bromo-2-[[1-(trifluoromethyl)cyclopentyl]methoxy]phenyl]methyl]-5-methylpyrazole.
What is the SMILES notation for 1-[[5-bromo-2-[[1-(trifluoromethyl)cyclopentyl]methoxy]phenyl]methyl]-5-methylpyrazole?
The canonical SMILES for 1-[[5-bromo-2-[[1-(trifluoromethyl)cyclopentyl]methoxy]phenyl]methyl]-5-methylpyrazole is Cc1ccnn1Cc1cc(Br)ccc1OCC1(C(F)(F)F)CCCC1.
What is the InChIKey of 1-[[5-bromo-2-[[1-(trifluoromethyl)cyclopentyl]methoxy]phenyl]methyl]-5-methylpyrazole?
The InChIKey is QBLUCKGAHPQXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrF3N2O/c1-13-6-9-23-24(13)11-14-10-15(19)4-5-16(14)25-12-17(18(20,21)22)7-2-3-8-17/h4-6,9-10H,2-3,7-8,11-12H2,1H3.
What are the key properties of 1-[[5-bromo-2-[[1-(trifluoromethyl)cyclopentyl]methoxy]phenyl]methyl]-5-methylpyrazole?
1-[[5-bromo-2-[[1-(trifluoromethyl)cyclopentyl]methoxy]phenyl]methyl]-5-methylpyrazole has a molecular weight of 417.27 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-bromo-2-[[1-(trifluoromethyl)cyclopentyl]methoxy]phenyl]methyl]-5-methylpyrazole is sourced from PubChem (CID 141409305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).