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

C14H13F3N6 — CID 1490710

IUPAC1-(3,5-dimethylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole
SMILESCc1cc(C)cc(-n2nnnc2-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C14H13F3N6/c1-8-4-9(2)6-10(5-8)23-13(18-20-21-23)11-7-22(3)19-12(11)14(15,16)17/h4-7H,1-3H3
InChIKeyMUBCSPNQWKADCS-UHFFFAOYSA-N
MW322.29 g/mol
LogP2.70
Rot. Bonds2

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

1-(3,5-dimethylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole (PubChem CID 1490710) has the molecular formula C14H13F3N6 and a molecular weight of 322.29 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole
PubChem CID1490710
Molecular FormulaC14H13F3N6
Molecular Weight322.29 g/mol
Exact Mass322.12
IUPAC Name1-(3,5-dimethylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole
SMILESCc1cc(C)cc(-n2nnnc2-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C14H13F3N6/c1-8-4-9(2)6-10(5-8)23-13(18-20-21-23)11-7-22(3)19-12(11)14(15,16)17/h4-7H,1-3H3
InChIKeyMUBCSPNQWKADCS-UHFFFAOYSA-N
XLogP2.70
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole?
The IUPAC name of 1-(3,5-dimethylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole (CID 1490710) is 1-(3,5-dimethylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole?
The canonical SMILES for 1-(3,5-dimethylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole is Cc1cc(C)cc(-n2nnnc2-c2cn(C)nc2C(F)(F)F)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole?
The InChIKey is MUBCSPNQWKADCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N6/c1-8-4-9(2)6-10(5-8)23-13(18-20-21-23)11-7-22(3)19-12(11)14(15,16)17/h4-7H,1-3H3.
What are the key properties of 1-(3,5-dimethylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole?
1-(3,5-dimethylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole has a molecular weight of 322.29 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]tetrazole is sourced from PubChem (CID 1490710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).