5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-2H-tetrazole

C18H13F3N6O — CID 11280620

IUPAC5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-2H-tetrazole
SMILESCc1cc(-c2nn[nH]n2)nn1-c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C18H13F3N6O/c1-11-9-15(17-22-25-26-23-17)24-27(11)13-6-4-5-12(10-13)14-7-2-3-8-16(14)28-18(19,20)21/h2-10H,1H3,(H,22,23,25,26)
InChIKeyCYTJNSRWLIGIQI-UHFFFAOYSA-N
MW386.34 g/mol
LogP3.93
Rot. Bonds4

About 5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-2H-tetrazole

5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-2H-tetrazole (PubChem CID 11280620) has the molecular formula C18H13F3N6O and a molecular weight of 386.34 g/mol. Its IUPAC name is 5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-2H-tetrazole
PubChem CID11280620
Molecular FormulaC18H13F3N6O
Molecular Weight386.34 g/mol
Exact Mass386.11
IUPAC Name5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-2H-tetrazole
SMILESCc1cc(-c2nn[nH]n2)nn1-c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C18H13F3N6O/c1-11-9-15(17-22-25-26-23-17)24-27(11)13-6-4-5-12(10-13)14-7-2-3-8-16(14)28-18(19,20)21/h2-10H,1H3,(H,22,23,25,26)
InChIKeyCYTJNSRWLIGIQI-UHFFFAOYSA-N
XLogP3.93
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-2H-tetrazole?
The IUPAC name of 5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-2H-tetrazole (CID 11280620) is 5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-2H-tetrazole.
What is the SMILES notation for 5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-2H-tetrazole?
The canonical SMILES for 5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-2H-tetrazole is Cc1cc(-c2nn[nH]n2)nn1-c1cccc(-c2ccccc2OC(F)(F)F)c1.
What is the InChIKey of 5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-2H-tetrazole?
The InChIKey is CYTJNSRWLIGIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O/c1-11-9-15(17-22-25-26-23-17)24-27(11)13-6-4-5-12(10-13)14-7-2-3-8-16(14)28-18(19,20)21/h2-10H,1H3,(H,22,23,25,26).
What are the key properties of 5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-2H-tetrazole?
5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-2H-tetrazole has a molecular weight of 386.34 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]-2H-tetrazole is sourced from PubChem (CID 11280620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).