1-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-3-ol

C21H22F3N3O3S2 — CID 68656865

IUPAC1-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-3-ol
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CCN3CCC(O)C3)s2)c1
InChIInChI=1S/C21H22F3N3O3S2/c1-32(29,30)16-4-2-3-14(11-16)18-5-6-19(31-18)17-12-20(21(22,23)24)25-27(17)10-9-26-8-7-15(28)13-26/h2-6,11-12,15,28H,7-10,13H2,1H3
InChIKeyAFMNZAVSMPIHOX-UHFFFAOYSA-N
MW485.55 g/mol
LogP3.77
Rot. Bonds6

About 1-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-3-ol

1-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-3-ol (PubChem CID 68656865) has the molecular formula C21H22F3N3O3S2 and a molecular weight of 485.55 g/mol. Its IUPAC name is 1-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-3-ol
PubChem CID68656865
Molecular FormulaC21H22F3N3O3S2
Molecular Weight485.55 g/mol
Exact Mass485.11
IUPAC Name1-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-3-ol
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CCN3CCC(O)C3)s2)c1
InChIInChI=1S/C21H22F3N3O3S2/c1-32(29,30)16-4-2-3-14(11-16)18-5-6-19(31-18)17-12-20(21(22,23)24)25-27(17)10-9-26-8-7-15(28)13-26/h2-6,11-12,15,28H,7-10,13H2,1H3
InChIKeyAFMNZAVSMPIHOX-UHFFFAOYSA-N
XLogP3.77
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-3-ol?
The IUPAC name of 1-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-3-ol (CID 68656865) is 1-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-3-ol is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CCN3CCC(O)C3)s2)c1.
What is the InChIKey of 1-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-3-ol?
The InChIKey is AFMNZAVSMPIHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3S2/c1-32(29,30)16-4-2-3-14(11-16)18-5-6-19(31-18)17-12-20(21(22,23)24)25-27(17)10-9-26-8-7-15(28)13-26/h2-6,11-12,15,28H,7-10,13H2,1H3.
What are the key properties of 1-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-3-ol?
1-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-3-ol has a molecular weight of 485.55 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 68656865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).