5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole

C18H12ClF3N6 — CID 1046811

IUPAC5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole
SMILESCc1ccc(-n2nnnc2-c2cnn(-c3ccccc3Cl)c2C(F)(F)F)cc1
InChIInChI=1S/C18H12ClF3N6/c1-11-6-8-12(9-7-11)27-17(24-25-26-27)13-10-23-28(16(13)18(20,21)22)15-5-3-2-4-14(15)19/h2-10H,1H3
InChIKeyDCAHGXUJLBFCOD-UHFFFAOYSA-N
MW404.78 g/mol
LogP4.50
Rot. Bonds3

About 5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole

5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole (PubChem CID 1046811) has the molecular formula C18H12ClF3N6 and a molecular weight of 404.78 g/mol. Its IUPAC name is 5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole.

Molecular Properties

Compound Name5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole
PubChem CID1046811
Molecular FormulaC18H12ClF3N6
Molecular Weight404.78 g/mol
Exact Mass404.08
IUPAC Name5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole
SMILESCc1ccc(-n2nnnc2-c2cnn(-c3ccccc3Cl)c2C(F)(F)F)cc1
InChIInChI=1S/C18H12ClF3N6/c1-11-6-8-12(9-7-11)27-17(24-25-26-27)13-10-23-28(16(13)18(20,21)22)15-5-3-2-4-14(15)19/h2-10H,1H3
InChIKeyDCAHGXUJLBFCOD-UHFFFAOYSA-N
XLogP4.50
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole?
The IUPAC name of 5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole (CID 1046811) is 5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole.
What is the SMILES notation for 5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole?
The canonical SMILES for 5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole is Cc1ccc(-n2nnnc2-c2cnn(-c3ccccc3Cl)c2C(F)(F)F)cc1.
What is the InChIKey of 5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole?
The InChIKey is DCAHGXUJLBFCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N6/c1-11-6-8-12(9-7-11)27-17(24-25-26-27)13-10-23-28(16(13)18(20,21)22)15-5-3-2-4-14(15)19/h2-10H,1H3.
What are the key properties of 5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole?
5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole has a molecular weight of 404.78 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole is sourced from PubChem (CID 1046811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).