4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1-(2,2,2-trifluoroethyl)pyrazole

C16H17ClF3N3O2S — CID 139007338

IUPAC4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESO=S(=O)(c1cnn(CC(F)(F)F)c1)N1CCCC1Cc1ccccc1Cl
InChIInChI=1S/C16H17ClF3N3O2S/c17-15-6-2-1-4-12(15)8-13-5-3-7-23(13)26(24,25)14-9-21-22(10-14)11-16(18,19)20/h1-2,4,6,9-10,13H,3,5,7-8,11H2
InChIKeyZTHSFQLNUSFABK-UHFFFAOYSA-N
MW407.85 g/mol
LogP3.49
Rot. Bonds5

About 4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1-(2,2,2-trifluoroethyl)pyrazole

4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 139007338) has the molecular formula C16H17ClF3N3O2S and a molecular weight of 407.85 g/mol. Its IUPAC name is 4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID139007338
Molecular FormulaC16H17ClF3N3O2S
Molecular Weight407.85 g/mol
Exact Mass407.07
IUPAC Name4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESO=S(=O)(c1cnn(CC(F)(F)F)c1)N1CCCC1Cc1ccccc1Cl
InChIInChI=1S/C16H17ClF3N3O2S/c17-15-6-2-1-4-12(15)8-13-5-3-7-23(13)26(24,25)14-9-21-22(10-14)11-16(18,19)20/h1-2,4,6,9-10,13H,3,5,7-8,11H2
InChIKeyZTHSFQLNUSFABK-UHFFFAOYSA-N
XLogP3.49
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole
CID 138997310
2-[1-(1-benzylpyrazol-4-yl)sulfonylpiperidin-2-yl]acetic acid
CID 136549115
2-[(2-chlorophenyl)methyl]-1-methylpyrrolidine
CID 23452576
N-[[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120712002
(3aR,6aS)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120714040
2-[4-(2-ethylazepan-1-yl)sulfonylpyrazol-1-yl]ethanol
CID 104692790
(3aS,6aR)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070740
[(2R,3S)-1-(1-benzylpyrazol-4-yl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 125146183
[1-(1-phenylpyrazol-4-yl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969606
(1R)-1-[(2S)-1-(1-benzylpyrazol-4-yl)sulfonylpiperidin-2-yl]ethanamine
CID 124689676
[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61408875
[(3R,4R)-4-phenyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765975

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1-(2,2,2-trifluoroethyl)pyrazole (CID 139007338) is 4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1-(2,2,2-trifluoroethyl)pyrazole is O=S(=O)(c1cnn(CC(F)(F)F)c1)N1CCCC1Cc1ccccc1Cl.
What is the InChIKey of 4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is ZTHSFQLNUSFABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3O2S/c17-15-6-2-1-4-12(15)8-13-5-3-7-23(13)26(24,25)14-9-21-22(10-14)11-16(18,19)20/h1-2,4,6,9-10,13H,3,5,7-8,11H2.
What are the key properties of 4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1-(2,2,2-trifluoroethyl)pyrazole?
4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 407.85 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 139007338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).