4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,3,6-triamine

C12H15F3N6O — CID 118950023

IUPAC4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,3,6-triamine
SMILESCCn1nc(COc2cc(N)nc(N)c2N)cc1C(F)(F)F
InChIInChI=1S/C12H15F3N6O/c1-2-21-8(12(13,14)15)3-6(20-21)5-22-7-4-9(16)19-11(18)10(7)17/h3-4H,2,5,17H2,1H3,(H4,16,18,19)
InChIKeyVYXFGJIZZKCHBA-UHFFFAOYSA-N
MW316.29 g/mol
LogP1.64
Rot. Bonds4

About 4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,3,6-triamine

4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,3,6-triamine (PubChem CID 118950023) has the molecular formula C12H15F3N6O and a molecular weight of 316.29 g/mol. Its IUPAC name is 4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,3,6-triamine.

Molecular Properties

Compound Name4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,3,6-triamine
PubChem CID118950023
Molecular FormulaC12H15F3N6O
Molecular Weight316.29 g/mol
Exact Mass316.13
IUPAC Name4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,3,6-triamine
SMILESCCn1nc(COc2cc(N)nc(N)c2N)cc1C(F)(F)F
InChIInChI=1S/C12H15F3N6O/c1-2-21-8(12(13,14)15)3-6(20-21)5-22-7-4-9(16)19-11(18)10(7)17/h3-4H,2,5,17H2,1H3,(H4,16,18,19)
InChIKeyVYXFGJIZZKCHBA-UHFFFAOYSA-N
XLogP1.64
TPSA118.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,3,6-triamine?
The IUPAC name of 4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,3,6-triamine (CID 118950023) is 4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,3,6-triamine.
What is the SMILES notation for 4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,3,6-triamine?
The canonical SMILES for 4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,3,6-triamine is CCn1nc(COc2cc(N)nc(N)c2N)cc1C(F)(F)F.
What is the InChIKey of 4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,3,6-triamine?
The InChIKey is VYXFGJIZZKCHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6O/c1-2-21-8(12(13,14)15)3-6(20-21)5-22-7-4-9(16)19-11(18)10(7)17/h3-4H,2,5,17H2,1H3,(H4,16,18,19).
What are the key properties of 4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,3,6-triamine?
4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,3,6-triamine has a molecular weight of 316.29 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]pyridine-2,3,6-triamine is sourced from PubChem (CID 118950023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).