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

C17H18N6O2 — CID 52916812

IUPAC3-(2,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCC(C1C(O)CCC1O)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C17H18N6O2/c18-5-3-12(15-13(24)1-2-14(15)25)23-8-10(7-22-23)16-11-4-6-19-17(11)21-9-20-16/h4,6-9,12-15,24-25H,1-3H2,(H,19,20,21)
InChIKeyJFPNABLFFDROSS-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.41
Rot. Bonds4

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

3-(2,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 52916812) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-(2,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-(2,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID52916812
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name3-(2,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCC(C1C(O)CCC1O)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C17H18N6O2/c18-5-3-12(15-13(24)1-2-14(15)25)23-8-10(7-22-23)16-11-4-6-19-17(11)21-9-20-16/h4,6-9,12-15,24-25H,1-3H2,(H,19,20,21)
InChIKeyJFPNABLFFDROSS-UHFFFAOYSA-N
XLogP1.41
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-(2,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 52916812) is 3-(2,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-(2,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-(2,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is N#CCC(C1C(O)CCC1O)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 3-(2,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is JFPNABLFFDROSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c18-5-3-12(15-13(24)1-2-14(15)25)23-8-10(7-22-23)16-11-4-6-19-17(11)21-9-20-16/h4,6-9,12-15,24-25H,1-3H2,(H,19,20,21).
What are the key properties of 3-(2,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
3-(2,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 338.37 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 52916812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).