1-methyl-4-[[2-(4-methylpentan-2-yl)thiophen-3-yl]methyl]-3-(trifluoromethyl)pyrazole

C16H21F3N2S — CID 123406869

IUPAC1-methyl-4-[[2-(4-methylpentan-2-yl)thiophen-3-yl]methyl]-3-(trifluoromethyl)pyrazole
SMILESCC(C)CC(C)c1sccc1Cc1cn(C)nc1C(F)(F)F
InChIInChI=1S/C16H21F3N2S/c1-10(2)7-11(3)14-12(5-6-22-14)8-13-9-21(4)20-15(13)16(17,18)19/h5-6,9-11H,7-8H2,1-4H3
InChIKeyAXQMSYLAHOIECU-UHFFFAOYSA-N
MW330.42 g/mol
LogP5.24
Rot. Bonds5

About 1-methyl-4-[[2-(4-methylpentan-2-yl)thiophen-3-yl]methyl]-3-(trifluoromethyl)pyrazole

1-methyl-4-[[2-(4-methylpentan-2-yl)thiophen-3-yl]methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 123406869) has the molecular formula C16H21F3N2S and a molecular weight of 330.42 g/mol. Its IUPAC name is 1-methyl-4-[[2-(4-methylpentan-2-yl)thiophen-3-yl]methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-4-[[2-(4-methylpentan-2-yl)thiophen-3-yl]methyl]-3-(trifluoromethyl)pyrazole
PubChem CID123406869
Molecular FormulaC16H21F3N2S
Molecular Weight330.42 g/mol
Exact Mass330.14
IUPAC Name1-methyl-4-[[2-(4-methylpentan-2-yl)thiophen-3-yl]methyl]-3-(trifluoromethyl)pyrazole
SMILESCC(C)CC(C)c1sccc1Cc1cn(C)nc1C(F)(F)F
InChIInChI=1S/C16H21F3N2S/c1-10(2)7-11(3)14-12(5-6-22-14)8-13-9-21(4)20-15(13)16(17,18)19/h5-6,9-11H,7-8H2,1-4H3
InChIKeyAXQMSYLAHOIECU-UHFFFAOYSA-N
XLogP5.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.42
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[2-(4-methylpentan-2-yl)thiophen-3-yl]methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-4-[[2-(4-methylpentan-2-yl)thiophen-3-yl]methyl]-3-(trifluoromethyl)pyrazole (CID 123406869) is 1-methyl-4-[[2-(4-methylpentan-2-yl)thiophen-3-yl]methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-4-[[2-(4-methylpentan-2-yl)thiophen-3-yl]methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-4-[[2-(4-methylpentan-2-yl)thiophen-3-yl]methyl]-3-(trifluoromethyl)pyrazole is CC(C)CC(C)c1sccc1Cc1cn(C)nc1C(F)(F)F.
What is the InChIKey of 1-methyl-4-[[2-(4-methylpentan-2-yl)thiophen-3-yl]methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is AXQMSYLAHOIECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2S/c1-10(2)7-11(3)14-12(5-6-22-14)8-13-9-21(4)20-15(13)16(17,18)19/h5-6,9-11H,7-8H2,1-4H3.
What are the key properties of 1-methyl-4-[[2-(4-methylpentan-2-yl)thiophen-3-yl]methyl]-3-(trifluoromethyl)pyrazole?
1-methyl-4-[[2-(4-methylpentan-2-yl)thiophen-3-yl]methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 330.42 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[2-(4-methylpentan-2-yl)thiophen-3-yl]methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 123406869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).