5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine

C19H21F3N6O — CID 58244302

IUPAC5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
SMILESCCn1c(N2CCc3[nH]ncc3C2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C19H21F3N6O/c1-4-28-17(19(2,3)29-16-13(21)7-12(20)8-14(16)22)25-26-18(28)27-6-5-15-11(10-27)9-23-24-15/h7-9H,4-6,10H2,1-3H3,(H,23,24)
InChIKeyKZSKVBUHEYFIOI-UHFFFAOYSA-N
MW406.41 g/mol
LogP3.32
Rot. Bonds5

About 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine

5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine (PubChem CID 58244302) has the molecular formula C19H21F3N6O and a molecular weight of 406.41 g/mol. Its IUPAC name is 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine.

Molecular Properties

Compound Name5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
PubChem CID58244302
Molecular FormulaC19H21F3N6O
Molecular Weight406.41 g/mol
Exact Mass406.17
IUPAC Name5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
SMILESCCn1c(N2CCc3[nH]ncc3C2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C19H21F3N6O/c1-4-28-17(19(2,3)29-16-13(21)7-12(20)8-14(16)22)25-26-18(28)27-6-5-15-11(10-27)9-23-24-15/h7-9H,4-6,10H2,1-3H3,(H,23,24)
InChIKeyKZSKVBUHEYFIOI-UHFFFAOYSA-N
XLogP3.32
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine?
The IUPAC name of 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine (CID 58244302) is 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine.
What is the SMILES notation for 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine?
The canonical SMILES for 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine is CCn1c(N2CCc3[nH]ncc3C2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine?
The InChIKey is KZSKVBUHEYFIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O/c1-4-28-17(19(2,3)29-16-13(21)7-12(20)8-14(16)22)25-26-18(28)27-6-5-15-11(10-27)9-23-24-15/h7-9H,4-6,10H2,1-3H3,(H,23,24).
What are the key properties of 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine?
5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine has a molecular weight of 406.41 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine is sourced from PubChem (CID 58244302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).