1-(difluoromethyl)-4-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-5-methylpyrazole

C15H16F3N3O2S — CID 51856001

IUPAC1-(difluoromethyl)-4-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-5-methylpyrazole
SMILESCc1c(S(=O)(=O)N2CCC[C@H]2c2cccc(F)c2)cnn1C(F)F
InChIInChI=1S/C15H16F3N3O2S/c1-10-14(9-19-21(10)15(17)18)24(22,23)20-7-3-6-13(20)11-4-2-5-12(16)8-11/h2,4-5,8-9,13,15H,3,6-7H2,1H3/t13-/m0/s1
InChIKeyONNCKLKJJNBBEA-ZDUSSCGKSA-N
MW359.37 g/mol
LogP3.25
Rot. Bonds4

About 1-(difluoromethyl)-4-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-5-methylpyrazole

1-(difluoromethyl)-4-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-5-methylpyrazole (PubChem CID 51856001) has the molecular formula C15H16F3N3O2S and a molecular weight of 359.37 g/mol. Its IUPAC name is 1-(difluoromethyl)-4-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-5-methylpyrazole.

Molecular Properties

Compound Name1-(difluoromethyl)-4-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-5-methylpyrazole
PubChem CID51856001
Molecular FormulaC15H16F3N3O2S
Molecular Weight359.37 g/mol
Exact Mass359.09
IUPAC Name1-(difluoromethyl)-4-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-5-methylpyrazole
SMILESCc1c(S(=O)(=O)N2CCC[C@H]2c2cccc(F)c2)cnn1C(F)F
InChIInChI=1S/C15H16F3N3O2S/c1-10-14(9-19-21(10)15(17)18)24(22,23)20-7-3-6-13(20)11-4-2-5-12(16)8-11/h2,4-5,8-9,13,15H,3,6-7H2,1H3/t13-/m0/s1
InChIKeyONNCKLKJJNBBEA-ZDUSSCGKSA-N
XLogP3.25
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(difluoromethyl)-4-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]sulfonyl-5-methylpyrazole
CID 51855636
5-[(2R)-1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071141
(2R)-1-(2,5-difluorophenyl)sulfonyl-2-(3-methylphenyl)pyrrolidine
CID 51855807
4-[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-1-(oxan-4-yl)pyrazole
CID 126795936
2-tert-butyl-7-[1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine
CID 110218904
(2R)-2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine
CID 51855630
4-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 95079293
1-(3-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidine
CID 51320506
(2R)-1-(5-bromothiophen-2-yl)sulfonyl-2-(3-fluorophenyl)pyrrolidine
CID 51855580
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-fluorophenyl)pyrrolidine
CID 51856127
(2R)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane
CID 93072811
(2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane
CID 93072812

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-4-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-5-methylpyrazole?
The IUPAC name of 1-(difluoromethyl)-4-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-5-methylpyrazole (CID 51856001) is 1-(difluoromethyl)-4-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-5-methylpyrazole.
What is the SMILES notation for 1-(difluoromethyl)-4-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-5-methylpyrazole?
The canonical SMILES for 1-(difluoromethyl)-4-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-5-methylpyrazole is Cc1c(S(=O)(=O)N2CCC[C@H]2c2cccc(F)c2)cnn1C(F)F.
What is the InChIKey of 1-(difluoromethyl)-4-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-5-methylpyrazole?
The InChIKey is ONNCKLKJJNBBEA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16F3N3O2S/c1-10-14(9-19-21(10)15(17)18)24(22,23)20-7-3-6-13(20)11-4-2-5-12(16)8-11/h2,4-5,8-9,13,15H,3,6-7H2,1H3/t13-/m0/s1.
What are the key properties of 1-(difluoromethyl)-4-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-5-methylpyrazole?
1-(difluoromethyl)-4-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-5-methylpyrazole has a molecular weight of 359.37 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl-5-methylpyrazole is sourced from PubChem (CID 51856001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).