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

C17H18N6O2 — CID 52917861

IUPAC3-(3-hydroxycyclopentyl)-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile
SMILESN#CCC(C1CCC(O)C1)n1cc(-c2ncnc3[nH]ccc23)c(=O)[nH]1
InChIInChI=1S/C17H18N6O2/c18-5-3-14(10-1-2-11(24)7-10)23-8-13(17(25)22-23)15-12-4-6-19-16(12)21-9-20-15/h4,6,8-11,14,24H,1-3,7H2,(H,22,25)(H,19,20,21)
InChIKeyPKDZVKTUOKFVRS-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.73
Rot. Bonds4

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

3-(3-hydroxycyclopentyl)-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile (PubChem CID 52917861) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-(3-hydroxycyclopentyl)-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-(3-hydroxycyclopentyl)-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile
PubChem CID52917861
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name3-(3-hydroxycyclopentyl)-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile
SMILESN#CCC(C1CCC(O)C1)n1cc(-c2ncnc3[nH]ccc23)c(=O)[nH]1
InChIInChI=1S/C17H18N6O2/c18-5-3-14(10-1-2-11(24)7-10)23-8-13(17(25)22-23)15-12-4-6-19-16(12)21-9-20-15/h4,6,8-11,14,24H,1-3,7H2,(H,22,25)(H,19,20,21)
InChIKeyPKDZVKTUOKFVRS-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxycyclopentyl)-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile?
The IUPAC name of 3-(3-hydroxycyclopentyl)-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile (CID 52917861) is 3-(3-hydroxycyclopentyl)-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile.
What is the SMILES notation for 3-(3-hydroxycyclopentyl)-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile?
The canonical SMILES for 3-(3-hydroxycyclopentyl)-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile is N#CCC(C1CCC(O)C1)n1cc(-c2ncnc3[nH]ccc23)c(=O)[nH]1.
What is the InChIKey of 3-(3-hydroxycyclopentyl)-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile?
The InChIKey is PKDZVKTUOKFVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c18-5-3-14(10-1-2-11(24)7-10)23-8-13(17(25)22-23)15-12-4-6-19-16(12)21-9-20-15/h4,6,8-11,14,24H,1-3,7H2,(H,22,25)(H,19,20,21).
What are the key properties of 3-(3-hydroxycyclopentyl)-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile?
3-(3-hydroxycyclopentyl)-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile has a molecular weight of 338.37 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxycyclopentyl)-3-[5-oxo-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-2-yl]propanenitrile is sourced from PubChem (CID 52917861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).