4-methoxy-4-phenyl-3,5-bis(trifluoromethyl)pyrazole

C12H8F6N2O — CID 15075856

IUPAC4-methoxy-4-phenyl-3,5-bis(trifluoromethyl)pyrazole
SMILESCOC1(c2ccccc2)C(C(F)(F)F)=NN=C1C(F)(F)F
InChIInChI=1S/C12H8F6N2O/c1-21-10(7-5-3-2-4-6-7)8(11(13,14)15)19-20-9(10)12(16,17)18/h2-6H,1H3
InChIKeyIRABMSPWWKJNHF-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.46
Rot. Bonds2

About 4-methoxy-4-phenyl-3,5-bis(trifluoromethyl)pyrazole

4-methoxy-4-phenyl-3,5-bis(trifluoromethyl)pyrazole (PubChem CID 15075856) has the molecular formula C12H8F6N2O and a molecular weight of 310.20 g/mol. Its IUPAC name is 4-methoxy-4-phenyl-3,5-bis(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-methoxy-4-phenyl-3,5-bis(trifluoromethyl)pyrazole
PubChem CID15075856
Molecular FormulaC12H8F6N2O
Molecular Weight310.20 g/mol
Exact Mass310.05
IUPAC Name4-methoxy-4-phenyl-3,5-bis(trifluoromethyl)pyrazole
SMILESCOC1(c2ccccc2)C(C(F)(F)F)=NN=C1C(F)(F)F
InChIInChI=1S/C12H8F6N2O/c1-21-10(7-5-3-2-4-6-7)8(11(13,14)15)19-20-9(10)12(16,17)18/h2-6H,1H3
InChIKeyIRABMSPWWKJNHF-UHFFFAOYSA-N
XLogP3.46
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-phenyl-3,5-bis(trifluoromethyl)pyrazole?
The IUPAC name of 4-methoxy-4-phenyl-3,5-bis(trifluoromethyl)pyrazole (CID 15075856) is 4-methoxy-4-phenyl-3,5-bis(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-methoxy-4-phenyl-3,5-bis(trifluoromethyl)pyrazole?
The canonical SMILES for 4-methoxy-4-phenyl-3,5-bis(trifluoromethyl)pyrazole is COC1(c2ccccc2)C(C(F)(F)F)=NN=C1C(F)(F)F.
What is the InChIKey of 4-methoxy-4-phenyl-3,5-bis(trifluoromethyl)pyrazole?
The InChIKey is IRABMSPWWKJNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N2O/c1-21-10(7-5-3-2-4-6-7)8(11(13,14)15)19-20-9(10)12(16,17)18/h2-6H,1H3.
What are the key properties of 4-methoxy-4-phenyl-3,5-bis(trifluoromethyl)pyrazole?
4-methoxy-4-phenyl-3,5-bis(trifluoromethyl)pyrazole has a molecular weight of 310.20 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-phenyl-3,5-bis(trifluoromethyl)pyrazole is sourced from PubChem (CID 15075856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).