1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]tetrazol-5-one

C8H9F3N6O — CID 146102241

IUPAC1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]tetrazol-5-one
SMILESCn1cc(Cn2nnn(C)c2=O)c(C(F)(F)F)n1
InChIInChI=1S/C8H9F3N6O/c1-15-3-5(6(12-15)8(9,10)11)4-17-7(18)16(2)13-14-17/h3H,4H2,1-2H3
InChIKeyQADGWOLGHYYTNZ-UHFFFAOYSA-N
MW262.19 g/mol
LogP-0.22
Rot. Bonds2

About 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]tetrazol-5-one

1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]tetrazol-5-one (PubChem CID 146102241) has the molecular formula C8H9F3N6O and a molecular weight of 262.19 g/mol. Its IUPAC name is 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]tetrazol-5-one
PubChem CID146102241
Molecular FormulaC8H9F3N6O
Molecular Weight262.19 g/mol
Exact Mass262.08
IUPAC Name1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]tetrazol-5-one
SMILESCn1cc(Cn2nnn(C)c2=O)c(C(F)(F)F)n1
InChIInChI=1S/C8H9F3N6O/c1-15-3-5(6(12-15)8(9,10)11)4-17-7(18)16(2)13-14-17/h3H,4H2,1-2H3
InChIKeyQADGWOLGHYYTNZ-UHFFFAOYSA-N
XLogP-0.22
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]tetrazol-5-one (CID 146102241) is 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]tetrazol-5-one is Cn1cc(Cn2nnn(C)c2=O)c(C(F)(F)F)n1.
What is the InChIKey of 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]tetrazol-5-one?
The InChIKey is QADGWOLGHYYTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N6O/c1-15-3-5(6(12-15)8(9,10)11)4-17-7(18)16(2)13-14-17/h3H,4H2,1-2H3.
What are the key properties of 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]tetrazol-5-one?
1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]tetrazol-5-one has a molecular weight of 262.19 g/mol, XLogP of -0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]tetrazol-5-one is sourced from PubChem (CID 146102241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).