2,6-dimethyl-1-(4-methylhex-1-en-2-yl)-4-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]piperazine

C24H33F3N4O — CID 176921871

IUPAC2,6-dimethyl-1-(4-methylhex-1-en-2-yl)-4-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]piperazine
SMILESC=C(CC(C)CC)N1C(C)CN(c2cc(C)n(-c3ccc(OC(F)(F)F)cc3)n2)CC1C
InChIInChI=1S/C24H33F3N4O/c1-7-16(2)12-17(3)30-19(5)14-29(15-20(30)6)23-13-18(4)31(28-23)21-8-10-22(11-9-21)32-24(25,26)27/h8-11,13,16,19-20H,3,7,12,14-15H2,1-2,4-6H3
InChIKeyJYLXKHNUOBSFAR-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.93
Rot. Bonds7

About 2,6-dimethyl-1-(4-methylhex-1-en-2-yl)-4-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]piperazine

2,6-dimethyl-1-(4-methylhex-1-en-2-yl)-4-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]piperazine (PubChem CID 176921871) has the molecular formula C24H33F3N4O and a molecular weight of 450.55 g/mol. Its IUPAC name is 2,6-dimethyl-1-(4-methylhex-1-en-2-yl)-4-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]piperazine.

Molecular Properties

Compound Name2,6-dimethyl-1-(4-methylhex-1-en-2-yl)-4-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]piperazine
PubChem CID176921871
Molecular FormulaC24H33F3N4O
Molecular Weight450.55 g/mol
Exact Mass450.26
IUPAC Name2,6-dimethyl-1-(4-methylhex-1-en-2-yl)-4-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]piperazine
SMILESC=C(CC(C)CC)N1C(C)CN(c2cc(C)n(-c3ccc(OC(F)(F)F)cc3)n2)CC1C
InChIInChI=1S/C24H33F3N4O/c1-7-16(2)12-17(3)30-19(5)14-29(15-20(30)6)23-13-18(4)31(28-23)21-8-10-22(11-9-21)32-24(25,26)27/h8-11,13,16,19-20H,3,7,12,14-15H2,1-2,4-6H3
InChIKeyJYLXKHNUOBSFAR-UHFFFAOYSA-N
XLogP5.93
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 176921345
CID 176921345
N-but-3-enyl-5-methyl-N-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine
CID 176922421
2-[6-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]nonyl]pyridine
CID 176921168
2-[2-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]ethynyl]pyrimidine
CID 137371066
1-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethanol
CID 66489417
5-methyl-1-[5-(trifluoromethoxy)-2-pyridinyl]pyrazol-3-amine
CID 114281023
N-ethyl-4-methyl-1-[4-(trifluoromethoxy)phenyl]pent-4-en-1-amine
CID 105039774
1-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]azetidin-3-ol
CID 78041627
ethane;6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbaldehyde
CID 145096231
2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol
CID 171280512
5-bromo-N-pentan-3-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 155586758
1-[1-[4-(1,1-difluoroethyl)phenyl]-5-methylpyrazol-3-yl]-1-azacyclohept-4-yne
CID 176922512

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-1-(4-methylhex-1-en-2-yl)-4-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]piperazine?
The IUPAC name of 2,6-dimethyl-1-(4-methylhex-1-en-2-yl)-4-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]piperazine (CID 176921871) is 2,6-dimethyl-1-(4-methylhex-1-en-2-yl)-4-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]piperazine.
What is the SMILES notation for 2,6-dimethyl-1-(4-methylhex-1-en-2-yl)-4-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]piperazine?
The canonical SMILES for 2,6-dimethyl-1-(4-methylhex-1-en-2-yl)-4-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]piperazine is C=C(CC(C)CC)N1C(C)CN(c2cc(C)n(-c3ccc(OC(F)(F)F)cc3)n2)CC1C.
What is the InChIKey of 2,6-dimethyl-1-(4-methylhex-1-en-2-yl)-4-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]piperazine?
The InChIKey is JYLXKHNUOBSFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N4O/c1-7-16(2)12-17(3)30-19(5)14-29(15-20(30)6)23-13-18(4)31(28-23)21-8-10-22(11-9-21)32-24(25,26)27/h8-11,13,16,19-20H,3,7,12,14-15H2,1-2,4-6H3.
What are the key properties of 2,6-dimethyl-1-(4-methylhex-1-en-2-yl)-4-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]piperazine?
2,6-dimethyl-1-(4-methylhex-1-en-2-yl)-4-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]piperazine has a molecular weight of 450.55 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-1-(4-methylhex-1-en-2-yl)-4-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]piperazine is sourced from PubChem (CID 176921871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).