1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,4-diazepane

C10H15F3N4 — CID 141363099

IUPAC1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,4-diazepane
SMILESFC(F)(F)Cn1nccc1N1CCCNCC1
InChIInChI=1S/C10H15F3N4/c11-10(12,13)8-17-9(2-4-15-17)16-6-1-3-14-5-7-16/h2,4,14H,1,3,5-8H2
InChIKeyJFQIVFYWLCCUJJ-UHFFFAOYSA-N
MW248.25 g/mol
LogP1.25
Rot. Bonds2

About 1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,4-diazepane

1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,4-diazepane (PubChem CID 141363099) has the molecular formula C10H15F3N4 and a molecular weight of 248.25 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,4-diazepane
PubChem CID141363099
Molecular FormulaC10H15F3N4
Molecular Weight248.25 g/mol
Exact Mass248.12
IUPAC Name1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,4-diazepane
SMILESFC(F)(F)Cn1nccc1N1CCCNCC1
InChIInChI=1S/C10H15F3N4/c11-10(12,13)8-17-9(2-4-15-17)16-6-1-3-14-5-7-16/h2,4,14H,1,3,5-8H2
InChIKeyJFQIVFYWLCCUJJ-UHFFFAOYSA-N
XLogP1.25
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,4-diazepane?
The IUPAC name of 1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,4-diazepane (CID 141363099) is 1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,4-diazepane?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,4-diazepane is FC(F)(F)Cn1nccc1N1CCCNCC1.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,4-diazepane?
The InChIKey is JFQIVFYWLCCUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4/c11-10(12,13)8-17-9(2-4-15-17)16-6-1-3-14-5-7-16/h2,4,14H,1,3,5-8H2.
What are the key properties of 1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,4-diazepane?
1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,4-diazepane has a molecular weight of 248.25 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-1,4-diazepane is sourced from PubChem (CID 141363099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).