1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrazol-3-amine

C11H17F3N4S — CID 107109612

IUPAC1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrazol-3-amine
SMILESNc1ccn(C2CCN(CCSC(F)(F)F)CC2)n1
InChIInChI=1S/C11H17F3N4S/c12-11(13,14)19-8-7-17-4-1-9(2-5-17)18-6-3-10(15)16-18/h3,6,9H,1-2,4-5,7-8H2,(H2,15,16)
InChIKeyISHMQAQHZXUKHS-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.36
Rot. Bonds4

About 1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrazol-3-amine

1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrazol-3-amine (PubChem CID 107109612) has the molecular formula C11H17F3N4S and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrazol-3-amine.

Molecular Properties

Compound Name1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrazol-3-amine
PubChem CID107109612
Molecular FormulaC11H17F3N4S
Molecular Weight294.35 g/mol
Exact Mass294.11
IUPAC Name1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrazol-3-amine
SMILESNc1ccn(C2CCN(CCSC(F)(F)F)CC2)n1
InChIInChI=1S/C11H17F3N4S/c12-11(13,14)19-8-7-17-4-1-9(2-5-17)18-6-3-10(15)16-18/h3,6,9H,1-2,4-5,7-8H2,(H2,15,16)
InChIKeyISHMQAQHZXUKHS-UHFFFAOYSA-N
XLogP2.36
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrazol-3-amine?
The IUPAC name of 1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrazol-3-amine (CID 107109612) is 1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrazol-3-amine.
What is the SMILES notation for 1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrazol-3-amine?
The canonical SMILES for 1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrazol-3-amine is Nc1ccn(C2CCN(CCSC(F)(F)F)CC2)n1.
What is the InChIKey of 1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrazol-3-amine?
The InChIKey is ISHMQAQHZXUKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4S/c12-11(13,14)19-8-7-17-4-1-9(2-5-17)18-6-3-10(15)16-18/h3,6,9H,1-2,4-5,7-8H2,(H2,15,16).
What are the key properties of 1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrazol-3-amine?
1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrazol-3-amine has a molecular weight of 294.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(trifluoromethylsulfanyl)ethyl]piperidin-4-yl]pyrazol-3-amine is sourced from PubChem (CID 107109612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).