1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazol-4-amine

C12H16F3N3O2 — CID 135341922

IUPAC1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazol-4-amine
SMILESNc1cn(C2CCC3(CC2)OCCO3)nc1C(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)10-9(16)7-18(17-10)8-1-3-11(4-2-8)19-5-6-20-11/h7-8H,1-6,16H2
InChIKeyPSLJDURXKNBAMX-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.34
Rot. Bonds1

About 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazol-4-amine

1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazol-4-amine (PubChem CID 135341922) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazol-4-amine.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazol-4-amine
PubChem CID135341922
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazol-4-amine
SMILESNc1cn(C2CCC3(CC2)OCCO3)nc1C(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)10-9(16)7-18(17-10)8-1-3-11(4-2-8)19-5-6-20-11/h7-8H,1-6,16H2
InChIKeyPSLJDURXKNBAMX-UHFFFAOYSA-N
XLogP2.34
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazol-4-amine?
The IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazol-4-amine (CID 135341922) is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazol-4-amine.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazol-4-amine?
The canonical SMILES for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazol-4-amine is Nc1cn(C2CCC3(CC2)OCCO3)nc1C(F)(F)F.
What is the InChIKey of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazol-4-amine?
The InChIKey is PSLJDURXKNBAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c13-12(14,15)10-9(16)7-18(17-10)8-1-3-11(4-2-8)19-5-6-20-11/h7-8H,1-6,16H2.
What are the key properties of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazol-4-amine?
1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazol-4-amine has a molecular weight of 291.27 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazol-4-amine is sourced from PubChem (CID 135341922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).