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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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).