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

C10H9F3N2S — CID 67533904

IUPAC4-[(4-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole
SMILESCc1csc(Cc2cn[nH]c2C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2S/c1-6-2-8(16-5-6)3-7-4-14-15-9(7)10(11,12)13/h2,4-5H,3H2,1H3,(H,14,15)
InChIKeyCHXGUCKQUCNUNC-UHFFFAOYSA-N
MW246.26 g/mol
LogP3.39
Rot. Bonds2

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

4-[(4-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 67533904) has the molecular formula C10H9F3N2S and a molecular weight of 246.26 g/mol. Its IUPAC name is 4-[(4-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-[(4-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole
PubChem CID67533904
Molecular FormulaC10H9F3N2S
Molecular Weight246.26 g/mol
Exact Mass246.04
IUPAC Name4-[(4-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole
SMILESCc1csc(Cc2cn[nH]c2C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2S/c1-6-2-8(16-5-6)3-7-4-14-15-9(7)10(11,12)13/h2,4-5H,3H2,1H3,(H,14,15)
InChIKeyCHXGUCKQUCNUNC-UHFFFAOYSA-N
XLogP3.39
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-[(4-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole (CID 67533904) is 4-[(4-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-[(4-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-[(4-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole is Cc1csc(Cc2cn[nH]c2C(F)(F)F)c1.
What is the InChIKey of 4-[(4-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is CHXGUCKQUCNUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2S/c1-6-2-8(16-5-6)3-7-4-14-15-9(7)10(11,12)13/h2,4-5H,3H2,1H3,(H,14,15).
What are the key properties of 4-[(4-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole?
4-[(4-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 246.26 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 67533904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).