1-(4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole

C13H11F3N6O — CID 3822214

IUPAC1-(4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole
SMILESCOc1ccc(-n2nnnc2-c2cn(C)nc2C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N6O/c1-21-7-10(11(18-21)13(14,15)16)12-17-19-20-22(12)8-3-5-9(23-2)6-4-8/h3-7H,1-2H3
InChIKeyXYOVCFMNMPAVDQ-UHFFFAOYSA-N
MW324.27 g/mol
LogP2.09
Rot. Bonds3

About 1-(4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole

1-(4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole (PubChem CID 3822214) has the molecular formula C13H11F3N6O and a molecular weight of 324.27 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole
PubChem CID3822214
Molecular FormulaC13H11F3N6O
Molecular Weight324.27 g/mol
Exact Mass324.09
IUPAC Name1-(4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole
SMILESCOc1ccc(-n2nnnc2-c2cn(C)nc2C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N6O/c1-21-7-10(11(18-21)13(14,15)16)12-17-19-20-22(12)8-3-5-9(23-2)6-4-8/h3-7H,1-2H3
InChIKeyXYOVCFMNMPAVDQ-UHFFFAOYSA-N
XLogP2.09
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole?
The IUPAC name of 1-(4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole (CID 3822214) is 1-(4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole?
The canonical SMILES for 1-(4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole is COc1ccc(-n2nnnc2-c2cn(C)nc2C(F)(F)F)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole?
The InChIKey is XYOVCFMNMPAVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N6O/c1-21-7-10(11(18-21)13(14,15)16)12-17-19-20-22(12)8-3-5-9(23-2)6-4-8/h3-7H,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole?
1-(4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole has a molecular weight of 324.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole is sourced from PubChem (CID 3822214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).