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

C19H15F3N6O — CID 11452347

IUPAC1-methyl-5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]tetrazole
SMILESCc1cc(-c2nnnn2C)nn1-c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C19H15F3N6O/c1-12-10-16(18-23-25-26-27(18)2)24-28(12)14-7-5-6-13(11-14)15-8-3-4-9-17(15)29-19(20,21)22/h3-11H,1-2H3
InChIKeyDJSZGHJZFPAVQX-UHFFFAOYSA-N
MW400.36 g/mol
LogP3.94
Rot. Bonds4

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

1-methyl-5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]tetrazole (PubChem CID 11452347) has the molecular formula C19H15F3N6O and a molecular weight of 400.36 g/mol. Its IUPAC name is 1-methyl-5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]tetrazole.

Molecular Properties

Compound Name1-methyl-5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]tetrazole
PubChem CID11452347
Molecular FormulaC19H15F3N6O
Molecular Weight400.36 g/mol
Exact Mass400.13
IUPAC Name1-methyl-5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]tetrazole
SMILESCc1cc(-c2nnnn2C)nn1-c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C19H15F3N6O/c1-12-10-16(18-23-25-26-27(18)2)24-28(12)14-7-5-6-13(11-14)15-8-3-4-9-17(15)29-19(20,21)22/h3-11H,1-2H3
InChIKeyDJSZGHJZFPAVQX-UHFFFAOYSA-N
XLogP3.94
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]tetrazole?
The IUPAC name of 1-methyl-5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]tetrazole (CID 11452347) is 1-methyl-5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]tetrazole.
What is the SMILES notation for 1-methyl-5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]tetrazole?
The canonical SMILES for 1-methyl-5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]tetrazole is Cc1cc(-c2nnnn2C)nn1-c1cccc(-c2ccccc2OC(F)(F)F)c1.
What is the InChIKey of 1-methyl-5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]tetrazole?
The InChIKey is DJSZGHJZFPAVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O/c1-12-10-16(18-23-25-26-27(18)2)24-28(12)14-7-5-6-13(11-14)15-8-3-4-9-17(15)29-19(20,21)22/h3-11H,1-2H3.
What are the key properties of 1-methyl-5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]tetrazole?
1-methyl-5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]tetrazole has a molecular weight of 400.36 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazol-3-yl]tetrazole is sourced from PubChem (CID 11452347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).