3-[(3S)-3-(3-chlorophenyl)butyl]-1-[4-(trifluoromethyl)phenyl]pyrazole

C20H18ClF3N2 — CID 58360631

IUPAC3-[(3S)-3-(3-chlorophenyl)butyl]-1-[4-(trifluoromethyl)phenyl]pyrazole
SMILESC[C@@H](CCc1ccn(-c2ccc(C(F)(F)F)cc2)n1)c1cccc(Cl)c1
InChIInChI=1S/C20H18ClF3N2/c1-14(15-3-2-4-17(21)13-15)5-8-18-11-12-26(25-18)19-9-6-16(7-10-19)20(22,23)24/h2-4,6-7,9-14H,5,8H2,1H3/t14-/m0/s1
InChIKeyLUHLVJJMXCCUTD-AWEZNQCLSA-N
MW378.83 g/mol
LogP6.28
Rot. Bonds5

About 3-[(3S)-3-(3-chlorophenyl)butyl]-1-[4-(trifluoromethyl)phenyl]pyrazole

3-[(3S)-3-(3-chlorophenyl)butyl]-1-[4-(trifluoromethyl)phenyl]pyrazole (PubChem CID 58360631) has the molecular formula C20H18ClF3N2 and a molecular weight of 378.83 g/mol. Its IUPAC name is 3-[(3S)-3-(3-chlorophenyl)butyl]-1-[4-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name3-[(3S)-3-(3-chlorophenyl)butyl]-1-[4-(trifluoromethyl)phenyl]pyrazole
PubChem CID58360631
Molecular FormulaC20H18ClF3N2
Molecular Weight378.83 g/mol
Exact Mass378.11
IUPAC Name3-[(3S)-3-(3-chlorophenyl)butyl]-1-[4-(trifluoromethyl)phenyl]pyrazole
SMILESC[C@@H](CCc1ccn(-c2ccc(C(F)(F)F)cc2)n1)c1cccc(Cl)c1
InChIInChI=1S/C20H18ClF3N2/c1-14(15-3-2-4-17(21)13-15)5-8-18-11-12-26(25-18)19-9-6-16(7-10-19)20(22,23)24/h2-4,6-7,9-14H,5,8H2,1H3/t14-/m0/s1
InChIKeyLUHLVJJMXCCUTD-AWEZNQCLSA-N
XLogP6.28
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.83
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(3-chlorophenyl)pyrazol-3-yl]-N-methylethanamine
CID 116818134
1-(3-fluorophenyl)-N-[[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]methanamine
CID 143794091
4-(3-chlorophenyl)pentanenitrile
CID 83924586
N-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 62789996
1-(3-chlorophenyl)-N-[2-(1-methylpyrazol-3-yl)ethyl]ethanamine
CID 104626269
3-(3-chlorophenyl)-N-propylbutan-1-amine
CID 81019397
1-chloro-3-[1-[3-(trifluoromethyl)phenoxy]ethyl]benzene
CID 174048079
1-(3-chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol
CID 109411694
1-chloro-3-(1-methoxypropan-2-yl)benzene
CID 170008686
1-(4-chloropentan-2-yl)-3-(trifluoromethyl)benzene
CID 64718796
1-chloro-3-(3-phenylbutyl)benzene
CID 173298175
3-(bromomethyl)-1-(4-propan-2-ylphenyl)pyrazole
CID 84617495

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(3-chlorophenyl)butyl]-1-[4-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 3-[(3S)-3-(3-chlorophenyl)butyl]-1-[4-(trifluoromethyl)phenyl]pyrazole (CID 58360631) is 3-[(3S)-3-(3-chlorophenyl)butyl]-1-[4-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 3-[(3S)-3-(3-chlorophenyl)butyl]-1-[4-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 3-[(3S)-3-(3-chlorophenyl)butyl]-1-[4-(trifluoromethyl)phenyl]pyrazole is C[C@@H](CCc1ccn(-c2ccc(C(F)(F)F)cc2)n1)c1cccc(Cl)c1.
What is the InChIKey of 3-[(3S)-3-(3-chlorophenyl)butyl]-1-[4-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is LUHLVJJMXCCUTD-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18ClF3N2/c1-14(15-3-2-4-17(21)13-15)5-8-18-11-12-26(25-18)19-9-6-16(7-10-19)20(22,23)24/h2-4,6-7,9-14H,5,8H2,1H3/t14-/m0/s1.
What are the key properties of 3-[(3S)-3-(3-chlorophenyl)butyl]-1-[4-(trifluoromethyl)phenyl]pyrazole?
3-[(3S)-3-(3-chlorophenyl)butyl]-1-[4-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 378.83 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(3-chlorophenyl)butyl]-1-[4-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 58360631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).