1-(azetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(azetidin-3-yl)-5-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-5-(trifluoromethyl)pyrazole

C54H52F12N12 — CID 162201043

IUPAC1-(azetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(azetidin-3-yl)-5-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-5-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1ccn(C2CN(C(c3ccccc3)c3ccccc3)C2)n1.FC(F)(F)c1ccn(C2CNC2)n1.FC(F)(F)c1ccnn1C1CN(C(c2ccccc2)c2ccccc2)C1.FC(F)(F)c1ccnn1C1CNC1
InChIInChI=1S/2C20H18F3N3.2C7H8F3N3/c21-20(22,23)18-11-12-26(24-18)17-13-25(14-17)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16;21-20(22,23)18-11-12-24-26(18)17-13-25(14-17)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16;8-7(9,10)6-1-2-13(12-6)5-3-11-4-5;8-7(9,10)6-1-2-12-13(6)5-3-11-4-5/h2*1-12,17,19H,13-14H2;2*1-2,5,11H,3-4H2
InChIKeyZROWJKFINMHNOI-UHFFFAOYSA-N
MW1097.07 g/mol
LogP11.19
Rot. Bonds10

About 1-(azetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(azetidin-3-yl)-5-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-5-(trifluoromethyl)pyrazole

1-(azetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(azetidin-3-yl)-5-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-5-(trifluoromethyl)pyrazole (PubChem CID 162201043) has the molecular formula C54H52F12N12 and a molecular weight of 1097.07 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(azetidin-3-yl)-5-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(azetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(azetidin-3-yl)-5-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-5-(trifluoromethyl)pyrazole
PubChem CID162201043
Molecular FormulaC54H52F12N12
Molecular Weight1097.07 g/mol
Exact Mass1096.42
IUPAC Name1-(azetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(azetidin-3-yl)-5-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-5-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1ccn(C2CN(C(c3ccccc3)c3ccccc3)C2)n1.FC(F)(F)c1ccn(C2CNC2)n1.FC(F)(F)c1ccnn1C1CN(C(c2ccccc2)c2ccccc2)C1.FC(F)(F)c1ccnn1C1CNC1
InChIInChI=1S/2C20H18F3N3.2C7H8F3N3/c21-20(22,23)18-11-12-26(24-18)17-13-25(14-17)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16;21-20(22,23)18-11-12-24-26(18)17-13-25(14-17)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16;8-7(9,10)6-1-2-13(12-6)5-3-11-4-5;8-7(9,10)6-1-2-12-13(6)5-3-11-4-5/h2*1-12,17,19H,13-14H2;2*1-2,5,11H,3-4H2
InChIKeyZROWJKFINMHNOI-UHFFFAOYSA-N
XLogP11.19
TPSA101.82 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.07
LogP ≤ 511.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

(3R)-3-amino-1-[3-(3-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-(5-cyclopropylpyrazol-1-yl)azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[3-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;(3R)-3-amino-1-[3-[5-(trifluoromethyl)pyrazol-1-yl]azetidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 159256230
1-[4-(Pyrazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole;1-[4-(triazol-1-ylmethyl)phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 161790511
1-(1-Benzhydrylazetidin-3-yl)-3-cyclopropylpyrazole;1-(1-benzhydrylazetidin-3-yl)-5-cyclopropylpyrazole
CID 157096230
1-[Azetidin-3-yl(phenyl)methyl]pyrazol-4-amine;1-[[1-(2-fluoroethyl)azetidin-3-yl]-phenylmethyl]pyrazol-4-amine
CID 157198606
bis(N-tert-butyl-3-(2,2-dimethylpropyl)aniline);tetrakis(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane
CID 157453916
N-tert-butyl-3-(2,2-dimethylpropyl)aniline;tetrakis(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane
CID 157575711
N-tert-butyl-3-ethylaniline;tetrakis(N-[1-[4-(1-ethylpyrazol-4-yl)phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane
CID 157637174
N-[[1-(cyclohexylmethyl)-3-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[1-ethyl-3-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[1-ethyl-5-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N'-ethyl-N'-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-methylethane-1,2-diamine;N-[[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 157689871
1-(Azetidin-3-yl)-3-cyclopropylpyrazole;1-(azetidin-3-yl)-5-cyclopropylpyrazole;1-(1-benzhydrylazetidin-3-yl)-3-cyclopropylpyrazole;1-(1-benzhydrylazetidin-3-yl)-5-cyclopropylpyrazole
CID 158372486
tetrakis(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane
CID 158373088
4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(2,6-difluoro-3-methylphenyl)methyl]aniline;4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(2,6-difluoro-4-methylphenyl)methyl]aniline;4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(2,6-difluorophenyl)methyl]aniline;4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-fluoro-N-[(2-fluorophenyl)methyl]aniline;4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(2-fluoro-6-methylphenyl)methyl]aniline;4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-3-fluoro-N-[(2-methylphenyl)methyl]aniline
CID 158474060
bis(N-tert-butyl-3-(2,2-dimethylpropyl)aniline);N-[2-[4-(2,2-dimethylpropyl)phenyl]propan-2-yl]-2-methylpropan-2-amine;tetrakis(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane
CID 158531488

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(azetidin-3-yl)-5-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-5-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(azetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(azetidin-3-yl)-5-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-5-(trifluoromethyl)pyrazole (CID 162201043) is 1-(azetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(azetidin-3-yl)-5-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(azetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(azetidin-3-yl)-5-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(azetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(azetidin-3-yl)-5-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-5-(trifluoromethyl)pyrazole is FC(F)(F)c1ccn(C2CN(C(c3ccccc3)c3ccccc3)C2)n1.FC(F)(F)c1ccn(C2CNC2)n1.FC(F)(F)c1ccnn1C1CN(C(c2ccccc2)c2ccccc2)C1.FC(F)(F)c1ccnn1C1CNC1.
What is the InChIKey of 1-(azetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(azetidin-3-yl)-5-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-5-(trifluoromethyl)pyrazole?
The InChIKey is ZROWJKFINMHNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H18F3N3.2C7H8F3N3/c21-20(22,23)18-11-12-26(24-18)17-13-25(14-17)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16;21-20(22,23)18-11-12-24-26(18)17-13-25(14-17)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16;8-7(9,10)6-1-2-13(12-6)5-3-11-4-5;8-7(9,10)6-1-2-12-13(6)5-3-11-4-5/h2*1-12,17,19H,13-14H2;2*1-2,5,11H,3-4H2.
What are the key properties of 1-(azetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(azetidin-3-yl)-5-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-5-(trifluoromethyl)pyrazole?
1-(azetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(azetidin-3-yl)-5-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-5-(trifluoromethyl)pyrazole has a molecular weight of 1097.07 g/mol, XLogP of 11.19, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(azetidin-3-yl)-5-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-3-(trifluoromethyl)pyrazole;1-(1-benzhydrylazetidin-3-yl)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 162201043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).