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

C12H8ClF3N6 — CID 1490715

IUPAC1-(4-chlorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole
SMILESCn1cc(-c2nnnn2-c2ccc(Cl)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C12H8ClF3N6/c1-21-6-9(10(18-21)12(14,15)16)11-17-19-20-22(11)8-4-2-7(13)3-5-8/h2-6H,1H3
InChIKeyKVMHNCHZKSMMSW-UHFFFAOYSA-N
MW328.69 g/mol
LogP2.73
Rot. Bonds2

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

1-(4-chlorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole (PubChem CID 1490715) has the molecular formula C12H8ClF3N6 and a molecular weight of 328.69 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole
PubChem CID1490715
Molecular FormulaC12H8ClF3N6
Molecular Weight328.69 g/mol
Exact Mass328.05
IUPAC Name1-(4-chlorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole
SMILESCn1cc(-c2nnnn2-c2ccc(Cl)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C12H8ClF3N6/c1-21-6-9(10(18-21)12(14,15)16)11-17-19-20-22(11)8-4-2-7(13)3-5-8/h2-6H,1H3
InChIKeyKVMHNCHZKSMMSW-UHFFFAOYSA-N
XLogP2.73
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.69
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(4-chlorophenyl)-1H-1,2,3,4-tetraazol-5-yl]-4-(trifluoromethyl)pyridine
CID 2727066
(E)-1-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6903048
5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3,4-tetraazole
CID 1490716
5-[1-(3-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-1-phenyl-1H-tetraazole
CID 1046796
1-(4-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-tetraazole
CID 1210219
1-(3,5-dimethylphenyl)-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-1,2,3,4-tetraazole
CID 1490710
1-Phenyl-5-[5-(trifluoromethyl)pyrazol-4-yl]-1,2,3,4-tetraazole
CID 2825791
5-[1-(4-chlorophenyl)-1H-tetraazol-5-yl]-2-(1-pyrrolidinyl)-4-(trifluoromethyl)pyrimidine
CID 7285296
1-Phenyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,3,4-tetraazole
CID 2825792
1-(4-Chlorophenyl)-5-(5-methyl-1-phenylpyrazol-4-yl)tetrazole
CID 2825884
5-[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2H-tetrazole
CID 72545297
5-[1-(2,4-dichlorophenyl)-3-methylpyrazol-4-yl]-2H-tetrazole
CID 72545298

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole?
The IUPAC name of 1-(4-chlorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole (CID 1490715) is 1-(4-chlorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole?
The canonical SMILES for 1-(4-chlorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole is Cn1cc(-c2nnnn2-c2ccc(Cl)cc2)c(C(F)(F)F)n1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole?
The InChIKey is KVMHNCHZKSMMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N6/c1-21-6-9(10(18-21)12(14,15)16)11-17-19-20-22(11)8-4-2-7(13)3-5-8/h2-6H,1H3.
What are the key properties of 1-(4-chlorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole?
1-(4-chlorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole has a molecular weight of 328.69 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole is sourced from PubChem (CID 1490715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).