4-[3-fluoro-5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-1-methylpyrazole

C21H17F2N3O2S — CID 175421631

IUPAC4-[3-fluoro-5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-1-methylpyrazole
SMILESCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cc(F)cc(-c3cnn(C)c3)c2)c1
InChIInChI=1S/C21H17F2N3O2S/c1-14-7-21(19-5-3-4-6-20(19)23)26(12-14)29(27,28)18-9-15(8-17(22)10-18)16-11-24-25(2)13-16/h3-13H,1-2H3
InChIKeySEFCEMRMXJSWQS-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.38
Rot. Bonds4

About 4-[3-fluoro-5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-1-methylpyrazole

4-[3-fluoro-5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-1-methylpyrazole (PubChem CID 175421631) has the molecular formula C21H17F2N3O2S and a molecular weight of 413.45 g/mol. Its IUPAC name is 4-[3-fluoro-5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[3-fluoro-5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-1-methylpyrazole
PubChem CID175421631
Molecular FormulaC21H17F2N3O2S
Molecular Weight413.45 g/mol
Exact Mass413.10
IUPAC Name4-[3-fluoro-5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-1-methylpyrazole
SMILESCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cc(F)cc(-c3cnn(C)c3)c2)c1
InChIInChI=1S/C21H17F2N3O2S/c1-14-7-21(19-5-3-4-6-20(19)23)26(12-14)29(27,28)18-9-15(8-17(22)10-18)16-11-24-25(2)13-16/h3-13H,1-2H3
InChIKeySEFCEMRMXJSWQS-UHFFFAOYSA-N
XLogP4.38
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-2-(2-fluorophenyl)-4-methylpyrrole
CID 175170999
3-[3-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-5-methylsulfonylpyridine
CID 175421654
4-[3-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-3,5-dimethyl-1,2-oxazole
CID 175421676
1-[5-(2-fluorophenyl)-1-[3-(5-fluoro-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 167310389
2-(2-fluorophenyl)-1-[3-(3-methoxypropoxy)phenyl]sulfonyl-4-methylpyrrole
CID 175482042
4-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylquinoline
CID 175158528
1-[1-[3-(3-fluoro-5-methoxyphenyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 167310344
2-[[5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonyl-3-pyridinyl]sulfanyl]-1-(methylamino)ethanol
CID 175482037
4-(2-fluoro-5-methylphenyl)-1-methylpyrazole
CID 59578603
1-(5-bromo-2-methoxyphenyl)sulfonyl-2-(2-fluorophenyl)-4-methylpyrrole
CID 175421692
3-fluoro-5-(1-methylpyrazol-4-yl)phenol
CID 83130417
N-[5-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonyl-3-pyridinyl]methanesulfonamide
CID 175590529

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-1-methylpyrazole?
The IUPAC name of 4-[3-fluoro-5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-1-methylpyrazole (CID 175421631) is 4-[3-fluoro-5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-1-methylpyrazole.
What is the SMILES notation for 4-[3-fluoro-5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-1-methylpyrazole?
The canonical SMILES for 4-[3-fluoro-5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-1-methylpyrazole is Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cc(F)cc(-c3cnn(C)c3)c2)c1.
What is the InChIKey of 4-[3-fluoro-5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-1-methylpyrazole?
The InChIKey is SEFCEMRMXJSWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O2S/c1-14-7-21(19-5-3-4-6-20(19)23)26(12-14)29(27,28)18-9-15(8-17(22)10-18)16-11-24-25(2)13-16/h3-13H,1-2H3.
What are the key properties of 4-[3-fluoro-5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-1-methylpyrazole?
4-[3-fluoro-5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-1-methylpyrazole has a molecular weight of 413.45 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-[2-(2-fluorophenyl)-4-methylpyrrol-1-yl]sulfonylphenyl]-1-methylpyrazole is sourced from PubChem (CID 175421631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).