3,3,3-trifluoro-N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]propane-1-sulfonamide

C17H16F3N3O2S2 — CID 67173812

IUPAC3,3,3-trifluoro-N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]propane-1-sulfonamide
SMILESCc1ccccc1-n1nc(-c2cccs2)cc1NS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C17H16F3N3O2S2/c1-12-5-2-3-6-14(12)23-16(11-13(21-23)15-7-4-9-26-15)22-27(24,25)10-8-17(18,19)20/h2-7,9,11,22H,8,10H2,1H3
InChIKeyWZPDZZBWQPVPKV-UHFFFAOYSA-N
MW415.46 g/mol
LogP4.60
Rot. Bonds6

About 3,3,3-trifluoro-N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]propane-1-sulfonamide

3,3,3-trifluoro-N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]propane-1-sulfonamide (PubChem CID 67173812) has the molecular formula C17H16F3N3O2S2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]propane-1-sulfonamide
PubChem CID67173812
Molecular FormulaC17H16F3N3O2S2
Molecular Weight415.46 g/mol
Exact Mass415.06
IUPAC Name3,3,3-trifluoro-N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]propane-1-sulfonamide
SMILESCc1ccccc1-n1nc(-c2cccs2)cc1NS(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C17H16F3N3O2S2/c1-12-5-2-3-6-14(12)23-16(11-13(21-23)15-7-4-9-26-15)22-27(24,25)10-8-17(18,19)20/h2-7,9,11,22H,8,10H2,1H3
InChIKeyWZPDZZBWQPVPKV-UHFFFAOYSA-N
XLogP4.60
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Fluoro-N-[1-(4-fluorophenyl)-3-(2-thienyl)-1H-pyrazol-5-YL]benzenesulfonamide
CID 2742752
N-[1-(4-Fluorophenyl)-3-(2-thienyl)-1H-pyrazol-5-YL]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2742759
1-[4-(4-ethylbenzenesulfonyl)phenyl]-3-methyl-1H-pyrazol-5-amine
CID 2411008
1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine
CID 16228641
1-phenyl-3-(thiophen-3-yl)-1H-pyrazol-5-amine
CID 43158972
(E)-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-thiophen-2-ylprop-2-enamide
CID 2334628
3-methyl-1-[4-(4-methylbenzenesulfonyl)phenyl]-1H-pyrazol-5-amine
CID 2410974
N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]thiophene-2-sulfonamide
CID 40777671
4-tert-butyl-N-[2-[3-(trifluoromethyl)phenyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzenesulfonamide
CID 172444338
4-tert-butyl-N-[2-[4-(trifluoromethyl)phenyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzenesulfonamide
CID 172460520
3-fluoro-N-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide
CID 2742764
1-(4-fluorophenyl)-3-(thiophen-2-yl)-1H-pyrazol-5-amine
CID 2742741

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]propane-1-sulfonamide (CID 67173812) is 3,3,3-trifluoro-N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]propane-1-sulfonamide is Cc1ccccc1-n1nc(-c2cccs2)cc1NS(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]propane-1-sulfonamide?
The InChIKey is WZPDZZBWQPVPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2S2/c1-12-5-2-3-6-14(12)23-16(11-13(21-23)15-7-4-9-26-15)22-27(24,25)10-8-17(18,19)20/h2-7,9,11,22H,8,10H2,1H3.
What are the key properties of 3,3,3-trifluoro-N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]propane-1-sulfonamide?
3,3,3-trifluoro-N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]propane-1-sulfonamide has a molecular weight of 415.46 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]propane-1-sulfonamide is sourced from PubChem (CID 67173812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).