1-benzyl-4-(trifluoromethyl)pyrazole

C11H9F3N2 — CID 91079780

IUPAC1-benzyl-4-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C11H9F3N2/c12-11(13,14)10-6-15-16(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2
InChIKeyDPBNHMUMQREXOY-UHFFFAOYSA-N
MW226.20 g/mol
LogP2.95
Rot. Bonds2

About 1-benzyl-4-(trifluoromethyl)pyrazole

1-benzyl-4-(trifluoromethyl)pyrazole (PubChem CID 91079780) has the molecular formula C11H9F3N2 and a molecular weight of 226.20 g/mol. Its IUPAC name is 1-benzyl-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-benzyl-4-(trifluoromethyl)pyrazole
PubChem CID91079780
Molecular FormulaC11H9F3N2
Molecular Weight226.20 g/mol
Exact Mass226.07
IUPAC Name1-benzyl-4-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C11H9F3N2/c12-11(13,14)10-6-15-16(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2
InChIKeyDPBNHMUMQREXOY-UHFFFAOYSA-N
XLogP2.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(trifluoromethyl)pyrazole?
The IUPAC name of 1-benzyl-4-(trifluoromethyl)pyrazole (CID 91079780) is 1-benzyl-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-benzyl-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-benzyl-4-(trifluoromethyl)pyrazole is FC(F)(F)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-4-(trifluoromethyl)pyrazole?
The InChIKey is DPBNHMUMQREXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2/c12-11(13,14)10-6-15-16(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2.
What are the key properties of 1-benzyl-4-(trifluoromethyl)pyrazole?
1-benzyl-4-(trifluoromethyl)pyrazole has a molecular weight of 226.20 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 91079780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).