4-[2-ethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,3-thiazole

C21H17F3N4O2S2 — CID 20601434

IUPAC4-[2-ethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,3-thiazole
SMILESCCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1cscn1
InChIInChI=1S/C21H17F3N4O2S2/c1-3-13-8-14(4-6-16(13)17-11-31-12-26-17)18-9-19(21(22,23)24)27-28(18)20-7-5-15(10-25-20)32(2,29)30/h4-12H,3H2,1-2H3
InChIKeyJFCMWFDBBRGWIK-UHFFFAOYSA-N
MW478.52 g/mol
LogP5.04
Rot. Bonds5

About 4-[2-ethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,3-thiazole

4-[2-ethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,3-thiazole (PubChem CID 20601434) has the molecular formula C21H17F3N4O2S2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 4-[2-ethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[2-ethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,3-thiazole
PubChem CID20601434
Molecular FormulaC21H17F3N4O2S2
Molecular Weight478.52 g/mol
Exact Mass478.07
IUPAC Name4-[2-ethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,3-thiazole
SMILESCCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1cscn1
InChIInChI=1S/C21H17F3N4O2S2/c1-3-13-8-14(4-6-16(13)17-11-31-12-26-17)18-9-19(21(22,23)24)27-28(18)20-7-5-15(10-25-20)32(2,29)30/h4-12H,3H2,1-2H3
InChIKeyJFCMWFDBBRGWIK-UHFFFAOYSA-N
XLogP5.04
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide
CID 22316830
2-[5-(4-methoxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 12972729
2-methyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile
CID 10179470
4-[4-[4-fluoro-2-(5-methylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-1,3-thiazole
CID 18768822
2-[5-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 10271182
N-butan-2-yl-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-amine
CID 22499789
2-fluoro-4-[5-[4-(1,3-thiazol-4-yl)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22316974
1,1,3,3-tetrafluoro-1-[1-(5-methylsulfonyl-2-pyridinyl)-5-phenylpyrazol-3-yl]propan-2-one
CID 20753401
2-[5-[(4-chlorophenyl)methoxy]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 22499710
5-methylsulfonyl-2-[5-naphthalen-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
CID 10477108
5-methylsulfonyl-2-[5-(pyridin-3-ylmethoxy)-3-(trifluoromethyl)pyrazol-1-yl]pyridine
CID 20774115
2-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 10431304

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,3-thiazole?
The IUPAC name of 4-[2-ethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,3-thiazole (CID 20601434) is 4-[2-ethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,3-thiazole.
What is the SMILES notation for 4-[2-ethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,3-thiazole?
The canonical SMILES for 4-[2-ethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,3-thiazole is CCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1cscn1.
What is the InChIKey of 4-[2-ethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,3-thiazole?
The InChIKey is JFCMWFDBBRGWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2S2/c1-3-13-8-14(4-6-16(13)17-11-31-12-26-17)18-9-19(21(22,23)24)27-28(18)20-7-5-15(10-25-20)32(2,29)30/h4-12H,3H2,1-2H3.
What are the key properties of 4-[2-ethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,3-thiazole?
4-[2-ethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,3-thiazole has a molecular weight of 478.52 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,3-thiazole is sourced from PubChem (CID 20601434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).