1-[2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-pyrrolizine

C26H21F4N3O2S — CID 139760679

IUPAC1-[2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-pyrrolizine
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)nn(CCC3C=Cn4cccc43)c2C(F)(F)F)cc1
InChIInChI=1S/C26H21F4N3O2S/c1-36(34,35)21-10-6-18(7-11-21)23-24(19-4-8-20(27)9-5-19)31-33(25(23)26(28,29)30)16-13-17-12-15-32-14-2-3-22(17)32/h2-12,14-15,17H,13,16H2,1H3
InChIKeyZFWBNAHUMAXZFT-UHFFFAOYSA-N
MW515.53 g/mol
LogP6.24
Rot. Bonds6

About 1-[2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-pyrrolizine

1-[2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-pyrrolizine (PubChem CID 139760679) has the molecular formula C26H21F4N3O2S and a molecular weight of 515.53 g/mol. Its IUPAC name is 1-[2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-pyrrolizine.

Molecular Properties

Compound Name1-[2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-pyrrolizine
PubChem CID139760679
Molecular FormulaC26H21F4N3O2S
Molecular Weight515.53 g/mol
Exact Mass515.13
IUPAC Name1-[2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-pyrrolizine
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)nn(CCC3C=Cn4cccc43)c2C(F)(F)F)cc1
InChIInChI=1S/C26H21F4N3O2S/c1-36(34,35)21-10-6-18(7-11-21)23-24(19-4-8-20(27)9-5-19)31-33(25(23)26(28,29)30)16-13-17-12-15-32-14-2-3-22(17)32/h2-12,14-15,17H,13,16H2,1H3
InChIKeyZFWBNAHUMAXZFT-UHFFFAOYSA-N
XLogP6.24
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19355827
4-[4-(4-fluorophenyl)-1-[2-(1H-pyrrolizin-1-yl)ethyl]pyrazol-3-yl]benzenesulfonamide
CID 139760681
1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
CID 19355927
2-[4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 18914497
2-[4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetate
CID 18914566
4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole
CID 19355192
1-ethyl-4-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazole;methanol
CID 18993449
3-[4-(2-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]propan-1-ol
CID 19355926
4-[1-(3-hydroxypropyl)-4-phenyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355617
2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile
CID 19355230
[4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinate
CID 174457746
2-[4-(4-methylsulfonylphenyl)-3-pyridin-4-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-phenylacetamide
CID 19355315

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-pyrrolizine?
The IUPAC name of 1-[2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-pyrrolizine (CID 139760679) is 1-[2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-pyrrolizine.
What is the SMILES notation for 1-[2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-pyrrolizine?
The canonical SMILES for 1-[2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-pyrrolizine is CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)nn(CCC3C=Cn4cccc43)c2C(F)(F)F)cc1.
What is the InChIKey of 1-[2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-pyrrolizine?
The InChIKey is ZFWBNAHUMAXZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O2S/c1-36(34,35)21-10-6-18(7-11-21)23-24(19-4-8-20(27)9-5-19)31-33(25(23)26(28,29)30)16-13-17-12-15-32-14-2-3-22(17)32/h2-12,14-15,17H,13,16H2,1H3.
What are the key properties of 1-[2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-pyrrolizine?
1-[2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-pyrrolizine has a molecular weight of 515.53 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethyl]-1H-pyrrolizine is sourced from PubChem (CID 139760679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).