3-cyclopentyl-3-[4-(5-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxo-1H-pyrazol-2-yl]propanenitrile

C17H18N6O2 — CID 58220964

IUPAC3-cyclopentyl-3-[4-(5-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxo-1H-pyrazol-2-yl]propanenitrile
SMILESN#CCC(C1CCCC1)n1[nH]cc(-c2ncnc3[nH]cc(O)c23)c1=O
InChIInChI=1S/C17H18N6O2/c18-6-5-12(10-3-1-2-4-10)23-17(25)11(7-22-23)15-14-13(24)8-19-16(14)21-9-20-15/h7-10,12,22,24H,1-5H2,(H,19,20,21)
InChIKeyZBRPYRIGYABHID-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.47
Rot. Bonds4

About 3-cyclopentyl-3-[4-(5-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxo-1H-pyrazol-2-yl]propanenitrile

3-cyclopentyl-3-[4-(5-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxo-1H-pyrazol-2-yl]propanenitrile (PubChem CID 58220964) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-cyclopentyl-3-[4-(5-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxo-1H-pyrazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-cyclopentyl-3-[4-(5-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxo-1H-pyrazol-2-yl]propanenitrile
PubChem CID58220964
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name3-cyclopentyl-3-[4-(5-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxo-1H-pyrazol-2-yl]propanenitrile
SMILESN#CCC(C1CCCC1)n1[nH]cc(-c2ncnc3[nH]cc(O)c23)c1=O
InChIInChI=1S/C17H18N6O2/c18-6-5-12(10-3-1-2-4-10)23-17(25)11(7-22-23)15-14-13(24)8-19-16(14)21-9-20-15/h7-10,12,22,24H,1-5H2,(H,19,20,21)
InChIKeyZBRPYRIGYABHID-UHFFFAOYSA-N
XLogP2.47
TPSA123.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-[4-(5-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxo-1H-pyrazol-2-yl]propanenitrile?
The IUPAC name of 3-cyclopentyl-3-[4-(5-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxo-1H-pyrazol-2-yl]propanenitrile (CID 58220964) is 3-cyclopentyl-3-[4-(5-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxo-1H-pyrazol-2-yl]propanenitrile.
What is the SMILES notation for 3-cyclopentyl-3-[4-(5-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxo-1H-pyrazol-2-yl]propanenitrile?
The canonical SMILES for 3-cyclopentyl-3-[4-(5-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxo-1H-pyrazol-2-yl]propanenitrile is N#CCC(C1CCCC1)n1[nH]cc(-c2ncnc3[nH]cc(O)c23)c1=O.
What is the InChIKey of 3-cyclopentyl-3-[4-(5-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxo-1H-pyrazol-2-yl]propanenitrile?
The InChIKey is ZBRPYRIGYABHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c18-6-5-12(10-3-1-2-4-10)23-17(25)11(7-22-23)15-14-13(24)8-19-16(14)21-9-20-15/h7-10,12,22,24H,1-5H2,(H,19,20,21).
What are the key properties of 3-cyclopentyl-3-[4-(5-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxo-1H-pyrazol-2-yl]propanenitrile?
3-cyclopentyl-3-[4-(5-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxo-1H-pyrazol-2-yl]propanenitrile has a molecular weight of 338.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-3-[4-(5-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxo-1H-pyrazol-2-yl]propanenitrile is sourced from PubChem (CID 58220964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).