1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-3-amine

C11H18F3N5 — CID 89456671

IUPAC1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-3-amine
SMILESNc1cnn(CC(F)(F)F)c1N1CCCCC(N)C1
InChIInChI=1S/C11H18F3N5/c12-11(13,14)7-19-10(9(16)5-17-19)18-4-2-1-3-8(15)6-18/h5,8H,1-4,6-7,15-16H2
InChIKeyAARNVHIREIDIKJ-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.35
Rot. Bonds2

About 1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-3-amine

1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-3-amine (PubChem CID 89456671) has the molecular formula C11H18F3N5 and a molecular weight of 277.29 g/mol. Its IUPAC name is 1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-3-amine.

Molecular Properties

Compound Name1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-3-amine
PubChem CID89456671
Molecular FormulaC11H18F3N5
Molecular Weight277.29 g/mol
Exact Mass277.15
IUPAC Name1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-3-amine
SMILESNc1cnn(CC(F)(F)F)c1N1CCCCC(N)C1
InChIInChI=1S/C11H18F3N5/c12-11(13,14)7-19-10(9(16)5-17-19)18-4-2-1-3-8(15)6-18/h5,8H,1-4,6-7,15-16H2
InChIKeyAARNVHIREIDIKJ-UHFFFAOYSA-N
XLogP1.35
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-3-amine?
The IUPAC name of 1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-3-amine (CID 89456671) is 1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-3-amine.
What is the SMILES notation for 1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-3-amine?
The canonical SMILES for 1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-3-amine is Nc1cnn(CC(F)(F)F)c1N1CCCCC(N)C1.
What is the InChIKey of 1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-3-amine?
The InChIKey is AARNVHIREIDIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N5/c12-11(13,14)7-19-10(9(16)5-17-19)18-4-2-1-3-8(15)6-18/h5,8H,1-4,6-7,15-16H2.
What are the key properties of 1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-3-amine?
1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-3-amine has a molecular weight of 277.29 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]azepan-3-amine is sourced from PubChem (CID 89456671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).