1-(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one

C16H22N6O — CID 45184179

IUPAC1-(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(Cn1cncn1)C(=O)N1CCc2[nH]nc(C3CCC3)c2C1
InChIInChI=1S/C16H22N6O/c1-11(7-22-10-17-9-18-22)16(23)21-6-5-14-13(8-21)15(20-19-14)12-3-2-4-12/h9-12H,2-8H2,1H3,(H,19,20)
InChIKeyYPMUKSDSJLEQNG-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.49
Rot. Bonds4

About 1-(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one

1-(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 45184179) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID45184179
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name1-(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(Cn1cncn1)C(=O)N1CCc2[nH]nc(C3CCC3)c2C1
InChIInChI=1S/C16H22N6O/c1-11(7-22-10-17-9-18-22)16(23)21-6-5-14-13(8-21)15(20-19-14)12-3-2-4-12/h9-12H,2-8H2,1H3,(H,19,20)
InChIKeyYPMUKSDSJLEQNG-UHFFFAOYSA-N
XLogP1.49
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one (CID 45184179) is 1-(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one is CC(Cn1cncn1)C(=O)N1CCc2[nH]nc(C3CCC3)c2C1.
What is the InChIKey of 1-(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is YPMUKSDSJLEQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-11(7-22-10-17-9-18-22)16(23)21-6-5-14-13(8-21)15(20-19-14)12-3-2-4-12/h9-12H,2-8H2,1H3,(H,19,20).
What are the key properties of 1-(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
1-(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 314.39 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclobutyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 45184179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).