1-[[5-chloro-2-[[1-(trifluoromethyl)cyclobutyl]methoxy]phenyl]methyl]-5-methylpyrazole

C17H18ClF3N2O — CID 141409304

IUPAC1-[[5-chloro-2-[[1-(trifluoromethyl)cyclobutyl]methoxy]phenyl]methyl]-5-methylpyrazole
SMILESCc1ccnn1Cc1cc(Cl)ccc1OCC1(C(F)(F)F)CCC1
InChIInChI=1S/C17H18ClF3N2O/c1-12-5-8-22-23(12)10-13-9-14(18)3-4-15(13)24-11-16(6-2-7-16)17(19,20)21/h3-5,8-9H,2,6-7,10-11H2,1H3
InChIKeyRRRVVWDWNIATHZ-UHFFFAOYSA-N
MW358.79 g/mol
LogP5.00
Rot. Bonds5

About 1-[[5-chloro-2-[[1-(trifluoromethyl)cyclobutyl]methoxy]phenyl]methyl]-5-methylpyrazole

1-[[5-chloro-2-[[1-(trifluoromethyl)cyclobutyl]methoxy]phenyl]methyl]-5-methylpyrazole (PubChem CID 141409304) has the molecular formula C17H18ClF3N2O and a molecular weight of 358.79 g/mol. Its IUPAC name is 1-[[5-chloro-2-[[1-(trifluoromethyl)cyclobutyl]methoxy]phenyl]methyl]-5-methylpyrazole.

Molecular Properties

Compound Name1-[[5-chloro-2-[[1-(trifluoromethyl)cyclobutyl]methoxy]phenyl]methyl]-5-methylpyrazole
PubChem CID141409304
Molecular FormulaC17H18ClF3N2O
Molecular Weight358.79 g/mol
Exact Mass358.11
IUPAC Name1-[[5-chloro-2-[[1-(trifluoromethyl)cyclobutyl]methoxy]phenyl]methyl]-5-methylpyrazole
SMILESCc1ccnn1Cc1cc(Cl)ccc1OCC1(C(F)(F)F)CCC1
InChIInChI=1S/C17H18ClF3N2O/c1-12-5-8-22-23(12)10-13-9-14(18)3-4-15(13)24-11-16(6-2-7-16)17(19,20)21/h3-5,8-9H,2,6-7,10-11H2,1H3
InChIKeyRRRVVWDWNIATHZ-UHFFFAOYSA-N
XLogP5.00
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.79
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole
CID 141319425
1-[1-[[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyridin-2-ylmethyl)piperazin-2-one;dihydrochloride
CID 87619088
1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazole
CID 53443819
1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3-(ethoxymethyl)-5-methylpyrazole
CID 143038980
[1-[[5-chloro-2-(2-fluoro-2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-4-yl] hydrogen carbonate
CID 129068993
1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11383800
1-[[5-chloro-2-(cyclopentylmethoxy)phenyl]methyl]-5-methylpyrazole-4-carboxylic acid
CID 71610575
1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
CID 43647283
1-[(5-chloro-2-methylphenoxy)methyl]cyclobutan-1-ol
CID 167839312
1-[[2-(aminomethyl)-4-chlorophenoxy]methyl]cyclohexan-1-ol
CID 65208696
4-[(5-chloro-2-methoxyphenyl)methyl]morpholine chloride
CID 53351457
1-[(5-chloro-2-methoxyphenyl)methyl]-4,5-dimethylimidazole
CID 115624836

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-[[1-(trifluoromethyl)cyclobutyl]methoxy]phenyl]methyl]-5-methylpyrazole?
The IUPAC name of 1-[[5-chloro-2-[[1-(trifluoromethyl)cyclobutyl]methoxy]phenyl]methyl]-5-methylpyrazole (CID 141409304) is 1-[[5-chloro-2-[[1-(trifluoromethyl)cyclobutyl]methoxy]phenyl]methyl]-5-methylpyrazole.
What is the SMILES notation for 1-[[5-chloro-2-[[1-(trifluoromethyl)cyclobutyl]methoxy]phenyl]methyl]-5-methylpyrazole?
The canonical SMILES for 1-[[5-chloro-2-[[1-(trifluoromethyl)cyclobutyl]methoxy]phenyl]methyl]-5-methylpyrazole is Cc1ccnn1Cc1cc(Cl)ccc1OCC1(C(F)(F)F)CCC1.
What is the InChIKey of 1-[[5-chloro-2-[[1-(trifluoromethyl)cyclobutyl]methoxy]phenyl]methyl]-5-methylpyrazole?
The InChIKey is RRRVVWDWNIATHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N2O/c1-12-5-8-22-23(12)10-13-9-14(18)3-4-15(13)24-11-16(6-2-7-16)17(19,20)21/h3-5,8-9H,2,6-7,10-11H2,1H3.
What are the key properties of 1-[[5-chloro-2-[[1-(trifluoromethyl)cyclobutyl]methoxy]phenyl]methyl]-5-methylpyrazole?
1-[[5-chloro-2-[[1-(trifluoromethyl)cyclobutyl]methoxy]phenyl]methyl]-5-methylpyrazole has a molecular weight of 358.79 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-[[1-(trifluoromethyl)cyclobutyl]methoxy]phenyl]methyl]-5-methylpyrazole is sourced from PubChem (CID 141409304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).