5-methyl-4-[2-(thiophen-2-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-pyrazole

C16H13F3N2S — CID 141188142

IUPAC5-methyl-4-[2-(thiophen-2-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-pyrazole
SMILESCc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Cc1cccs1
InChIInChI=1S/C16H13F3N2S/c1-10-15(9-20-21-10)14-8-12(16(17,18)19)5-4-11(14)7-13-3-2-6-22-13/h2-6,8-9H,7H2,1H3,(H,20,21)
InChIKeyFVCRKMUZYYLYMM-UHFFFAOYSA-N
MW322.36 g/mol
LogP5.06
Rot. Bonds3

About 5-methyl-4-[2-(thiophen-2-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-pyrazole

5-methyl-4-[2-(thiophen-2-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-pyrazole (PubChem CID 141188142) has the molecular formula C16H13F3N2S and a molecular weight of 322.36 g/mol. Its IUPAC name is 5-methyl-4-[2-(thiophen-2-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-pyrazole.

Molecular Properties

Compound Name5-methyl-4-[2-(thiophen-2-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-pyrazole
PubChem CID141188142
Molecular FormulaC16H13F3N2S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Name5-methyl-4-[2-(thiophen-2-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-pyrazole
SMILESCc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Cc1cccs1
InChIInChI=1S/C16H13F3N2S/c1-10-15(9-20-21-10)14-8-12(16(17,18)19)5-4-11(14)7-13-3-2-6-22-13/h2-6,8-9H,7H2,1H3,(H,20,21)
InChIKeyFVCRKMUZYYLYMM-UHFFFAOYSA-N
XLogP5.06
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.36
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-(thiophen-2-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-pyrazole?
The IUPAC name of 5-methyl-4-[2-(thiophen-2-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-pyrazole (CID 141188142) is 5-methyl-4-[2-(thiophen-2-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-pyrazole.
What is the SMILES notation for 5-methyl-4-[2-(thiophen-2-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-pyrazole?
The canonical SMILES for 5-methyl-4-[2-(thiophen-2-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-pyrazole is Cc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Cc1cccs1.
What is the InChIKey of 5-methyl-4-[2-(thiophen-2-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-pyrazole?
The InChIKey is FVCRKMUZYYLYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2S/c1-10-15(9-20-21-10)14-8-12(16(17,18)19)5-4-11(14)7-13-3-2-6-22-13/h2-6,8-9H,7H2,1H3,(H,20,21).
What are the key properties of 5-methyl-4-[2-(thiophen-2-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-pyrazole?
5-methyl-4-[2-(thiophen-2-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-pyrazole has a molecular weight of 322.36 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[2-(thiophen-2-ylmethyl)-5-(trifluoromethyl)phenyl]-1H-pyrazole is sourced from PubChem (CID 141188142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).