5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole

C18H12F4N6 — CID 1046816

IUPAC5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole
SMILESCc1ccc(-n2nnnc2-c2cnn(-c3cccc(F)c3)c2C(F)(F)F)cc1
InChIInChI=1S/C18H12F4N6/c1-11-5-7-13(8-6-11)28-17(24-25-26-28)15-10-23-27(16(15)18(20,21)22)14-4-2-3-12(19)9-14/h2-10H,1H3
InChIKeyZGDOXVJVHTYVBL-UHFFFAOYSA-N
MW388.33 g/mol
LogP3.98
Rot. Bonds3

About 5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole

5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole (PubChem CID 1046816) has the molecular formula C18H12F4N6 and a molecular weight of 388.33 g/mol. Its IUPAC name is 5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole.

Molecular Properties

Compound Name5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole
PubChem CID1046816
Molecular FormulaC18H12F4N6
Molecular Weight388.33 g/mol
Exact Mass388.11
IUPAC Name5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole
SMILESCc1ccc(-n2nnnc2-c2cnn(-c3cccc(F)c3)c2C(F)(F)F)cc1
InChIInChI=1S/C18H12F4N6/c1-11-5-7-13(8-6-11)28-17(24-25-26-28)15-10-23-27(16(15)18(20,21)22)14-4-2-3-12(19)9-14/h2-10H,1H3
InChIKeyZGDOXVJVHTYVBL-UHFFFAOYSA-N
XLogP3.98
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole?
The IUPAC name of 5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole (CID 1046816) is 5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole.
What is the SMILES notation for 5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole?
The canonical SMILES for 5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole is Cc1ccc(-n2nnnc2-c2cnn(-c3cccc(F)c3)c2C(F)(F)F)cc1.
What is the InChIKey of 5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole?
The InChIKey is ZGDOXVJVHTYVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N6/c1-11-5-7-13(8-6-11)28-17(24-25-26-28)15-10-23-27(16(15)18(20,21)22)14-4-2-3-12(19)9-14/h2-10H,1H3.
What are the key properties of 5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole?
5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole has a molecular weight of 388.33 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole is sourced from PubChem (CID 1046816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).