N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine

C11H14F3N3O — CID 99584967

IUPACN-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine
SMILESFC(F)(F)Cn1ccc(NCC2=CCCOC2)n1
InChIInChI=1S/C11H14F3N3O/c12-11(13,14)8-17-4-3-10(16-17)15-6-9-2-1-5-18-7-9/h2-4H,1,5-8H2,(H,15,16)
InChIKeyGHCQNTDUDUACMX-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.20
Rot. Bonds4

About N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine

N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine (PubChem CID 99584967) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine.

Molecular Properties

Compound NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine
PubChem CID99584967
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine
SMILESFC(F)(F)Cn1ccc(NCC2=CCCOC2)n1
InChIInChI=1S/C11H14F3N3O/c12-11(13,14)8-17-4-3-10(16-17)15-6-9-2-1-5-18-7-9/h2-4H,1,5-8H2,(H,15,16)
InChIKeyGHCQNTDUDUACMX-UHFFFAOYSA-N
XLogP2.20
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine?
The IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine (CID 99584967) is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine.
What is the SMILES notation for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine?
The canonical SMILES for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine is FC(F)(F)Cn1ccc(NCC2=CCCOC2)n1.
What is the InChIKey of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine?
The InChIKey is GHCQNTDUDUACMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c12-11(13,14)8-17-4-3-10(16-17)15-6-9-2-1-5-18-7-9/h2-4H,1,5-8H2,(H,15,16).
What are the key properties of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine?
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine has a molecular weight of 261.25 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrazol-3-amine is sourced from PubChem (CID 99584967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).