1-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]azetidin-3-ol

C23H21F4N3O2 — CID 78041627

IUPAC1-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]azetidin-3-ol
SMILESCc1cc(C(F)=Cc2ccc(OC(F)(F)F)cc2)nn1Cc1cccc(N2CC(O)C2)c1
InChIInChI=1S/C23H21F4N3O2/c1-15-9-22(21(24)11-16-5-7-20(8-6-16)32-23(25,26)27)28-30(15)12-17-3-2-4-18(10-17)29-13-19(31)14-29/h2-11,19,31H,12-14H2,1H3
InChIKeyZHRLUGKSOCNSTM-UHFFFAOYSA-N
MW447.43 g/mol
LogP4.79
Rot. Bonds6

About 1-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]azetidin-3-ol

1-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]azetidin-3-ol (PubChem CID 78041627) has the molecular formula C23H21F4N3O2 and a molecular weight of 447.43 g/mol. Its IUPAC name is 1-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]azetidin-3-ol
PubChem CID78041627
Molecular FormulaC23H21F4N3O2
Molecular Weight447.43 g/mol
Exact Mass447.16
IUPAC Name1-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]azetidin-3-ol
SMILESCc1cc(C(F)=Cc2ccc(OC(F)(F)F)cc2)nn1Cc1cccc(N2CC(O)C2)c1
InChIInChI=1S/C23H21F4N3O2/c1-15-9-22(21(24)11-16-5-7-20(8-6-16)32-23(25,26)27)28-30(15)12-17-3-2-4-18(10-17)29-13-19(31)14-29/h2-11,19,31H,12-14H2,1H3
InChIKeyZHRLUGKSOCNSTM-UHFFFAOYSA-N
XLogP4.79
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazole
CID 78041622
[1-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]cyclopropyl]methanol
CID 78041340
(4-cyclopropylpiperazin-1-yl)-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]methanone
CID 78043728
1-[(3-bromophenyl)methyl]-3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazole
CID 78043724
1-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 164577935
[1-[3-[[3-[(Z)-1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]cyclopropyl]methanol
CID 71235239
[3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 78043720
1-[3-[[3-[1-fluoro-2-[3-fluoro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]cyclopropan-1-ol
CID 78043730
2-chloro-5-[[3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine
CID 123894650
2-chloro-5-[[3-[1-fluoro-2-[4-(trifluoromethyl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine
CID 123736713
1-[4-[[3-[(Z)-2-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]piperazine
CID 71235288
5-[[3-[(Z)-2-(4-cyclohexylphenyl)-1-fluoroethenyl]-5-methylpyrazol-1-yl]methyl]-N-methylpyridin-2-amine
CID 71226937

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]azetidin-3-ol?
The IUPAC name of 1-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]azetidin-3-ol (CID 78041627) is 1-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]azetidin-3-ol.
What is the SMILES notation for 1-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]azetidin-3-ol?
The canonical SMILES for 1-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]azetidin-3-ol is Cc1cc(C(F)=Cc2ccc(OC(F)(F)F)cc2)nn1Cc1cccc(N2CC(O)C2)c1.
What is the InChIKey of 1-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]azetidin-3-ol?
The InChIKey is ZHRLUGKSOCNSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O2/c1-15-9-22(21(24)11-16-5-7-20(8-6-16)32-23(25,26)27)28-30(15)12-17-3-2-4-18(10-17)29-13-19(31)14-29/h2-11,19,31H,12-14H2,1H3.
What are the key properties of 1-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]azetidin-3-ol?
1-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]azetidin-3-ol has a molecular weight of 447.43 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]azetidin-3-ol is sourced from PubChem (CID 78041627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).