5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(oxan-4-yl)-1H-pyrrolo[3,2-b]pyridine

C17H17F3N4O — CID 75203696

IUPAC5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(oxan-4-yl)-1H-pyrrolo[3,2-b]pyridine
SMILESCn1nc(C(F)(F)F)cc1-c1ccc2[nH]c(C3CCOCC3)cc2n1
InChIInChI=1S/C17H17F3N4O/c1-24-15(9-16(23-24)17(18,19)20)12-3-2-11-14(22-12)8-13(21-11)10-4-6-25-7-5-10/h2-3,8-10,21H,4-7H2,1H3
InChIKeyPQDNWNNGHZPLTJ-UHFFFAOYSA-N
MW350.34 g/mol
LogP3.88
Rot. Bonds2

About 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(oxan-4-yl)-1H-pyrrolo[3,2-b]pyridine

5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(oxan-4-yl)-1H-pyrrolo[3,2-b]pyridine (PubChem CID 75203696) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(oxan-4-yl)-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(oxan-4-yl)-1H-pyrrolo[3,2-b]pyridine
PubChem CID75203696
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Name5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(oxan-4-yl)-1H-pyrrolo[3,2-b]pyridine
SMILESCn1nc(C(F)(F)F)cc1-c1ccc2[nH]c(C3CCOCC3)cc2n1
InChIInChI=1S/C17H17F3N4O/c1-24-15(9-16(23-24)17(18,19)20)12-3-2-11-14(22-12)8-13(21-11)10-4-6-25-7-5-10/h2-3,8-10,21H,4-7H2,1H3
InChIKeyPQDNWNNGHZPLTJ-UHFFFAOYSA-N
XLogP3.88
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(oxan-4-yl)-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(oxan-4-yl)-1H-pyrrolo[3,2-b]pyridine (CID 75203696) is 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(oxan-4-yl)-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(oxan-4-yl)-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(oxan-4-yl)-1H-pyrrolo[3,2-b]pyridine is Cn1nc(C(F)(F)F)cc1-c1ccc2[nH]c(C3CCOCC3)cc2n1.
What is the InChIKey of 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(oxan-4-yl)-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is PQDNWNNGHZPLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O/c1-24-15(9-16(23-24)17(18,19)20)12-3-2-11-14(22-12)8-13(21-11)10-4-6-25-7-5-10/h2-3,8-10,21H,4-7H2,1H3.
What are the key properties of 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(oxan-4-yl)-1H-pyrrolo[3,2-b]pyridine?
5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(oxan-4-yl)-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 350.34 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(oxan-4-yl)-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 75203696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).