4-[(4-propan-2-ylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole

C12H13F3N2S — CID 67533589

IUPAC4-[(4-propan-2-ylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)c1csc(Cc2cn[nH]c2C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2S/c1-7(2)9-4-10(18-6-9)3-8-5-16-17-11(8)12(13,14)15/h4-7H,3H2,1-2H3,(H,16,17)
InChIKeyGKCFKYVLIHBNMT-UHFFFAOYSA-N
MW274.31 g/mol
LogP4.20
Rot. Bonds3

About 4-[(4-propan-2-ylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole

4-[(4-propan-2-ylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 67533589) has the molecular formula C12H13F3N2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 4-[(4-propan-2-ylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-[(4-propan-2-ylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole
PubChem CID67533589
Molecular FormulaC12H13F3N2S
Molecular Weight274.31 g/mol
Exact Mass274.08
IUPAC Name4-[(4-propan-2-ylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)c1csc(Cc2cn[nH]c2C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2S/c1-7(2)9-4-10(18-6-9)3-8-5-16-17-11(8)12(13,14)15/h4-7H,3H2,1-2H3,(H,16,17)
InChIKeyGKCFKYVLIHBNMT-UHFFFAOYSA-N
XLogP4.20
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-propan-2-ylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-[(4-propan-2-ylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole (CID 67533589) is 4-[(4-propan-2-ylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-[(4-propan-2-ylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-[(4-propan-2-ylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole is CC(C)c1csc(Cc2cn[nH]c2C(F)(F)F)c1.
What is the InChIKey of 4-[(4-propan-2-ylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is GKCFKYVLIHBNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2S/c1-7(2)9-4-10(18-6-9)3-8-5-16-17-11(8)12(13,14)15/h4-7H,3H2,1-2H3,(H,16,17).
What are the key properties of 4-[(4-propan-2-ylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole?
4-[(4-propan-2-ylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 274.31 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propan-2-ylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 67533589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).