5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole

C17H13F3N2O — CID 11771512

IUPAC5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
SMILESCc1ccnn1-c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C17H13F3N2O/c1-12-9-10-21-22(12)14-6-4-5-13(11-14)15-7-2-3-8-16(15)23-17(18,19)20/h2-11H,1H3
InChIKeyXGCRNJNNOYTHCN-UHFFFAOYSA-N
MW318.30 g/mol
LogP4.75
Rot. Bonds3

About 5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole

5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole (PubChem CID 11771512) has the molecular formula C17H13F3N2O and a molecular weight of 318.30 g/mol. Its IUPAC name is 5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole.

Molecular Properties

Compound Name5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
PubChem CID11771512
Molecular FormulaC17H13F3N2O
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
SMILESCc1ccnn1-c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C17H13F3N2O/c1-12-9-10-21-22(12)14-6-4-5-13(11-14)15-7-2-3-8-16(15)23-17(18,19)20/h2-11H,1H3
InChIKeyXGCRNJNNOYTHCN-UHFFFAOYSA-N
XLogP4.75
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole?
The IUPAC name of 5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole (CID 11771512) is 5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole.
What is the SMILES notation for 5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole?
The canonical SMILES for 5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole is Cc1ccnn1-c1cccc(-c2ccccc2OC(F)(F)F)c1.
What is the InChIKey of 5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole?
The InChIKey is XGCRNJNNOYTHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O/c1-12-9-10-21-22(12)14-6-4-5-13(11-14)15-7-2-3-8-16(15)23-17(18,19)20/h2-11H,1H3.
What are the key properties of 5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole?
5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole has a molecular weight of 318.30 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole is sourced from PubChem (CID 11771512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).