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

C18H20N6O — CID 121427532

IUPAC3-cyclopentyl-3-[3-(hydroxymethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)c(CO)n1
InChIInChI=1S/C18H20N6O/c19-7-5-16(12-3-1-2-4-12)24-9-14(15(10-25)23-24)17-13-6-8-20-18(13)22-11-21-17/h6,8-9,11-12,16,25H,1-5,10H2,(H,20,21,22)
InChIKeyGPYUZESTZLMRNK-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.96
Rot. Bonds5

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

3-cyclopentyl-3-[3-(hydroxymethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 121427532) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 3-cyclopentyl-3-[3-(hydroxymethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-cyclopentyl-3-[3-(hydroxymethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID121427532
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name3-cyclopentyl-3-[3-(hydroxymethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)c(CO)n1
InChIInChI=1S/C18H20N6O/c19-7-5-16(12-3-1-2-4-12)24-9-14(15(10-25)23-24)17-13-6-8-20-18(13)22-11-21-17/h6,8-9,11-12,16,25H,1-5,10H2,(H,20,21,22)
InChIKeyGPYUZESTZLMRNK-UHFFFAOYSA-N
XLogP2.96
TPSA103.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-[3-(hydroxymethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-cyclopentyl-3-[3-(hydroxymethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 121427532) is 3-cyclopentyl-3-[3-(hydroxymethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-cyclopentyl-3-[3-(hydroxymethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-cyclopentyl-3-[3-(hydroxymethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)c(CO)n1.
What is the InChIKey of 3-cyclopentyl-3-[3-(hydroxymethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is GPYUZESTZLMRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c19-7-5-16(12-3-1-2-4-12)24-9-14(15(10-25)23-24)17-13-6-8-20-18(13)22-11-21-17/h6,8-9,11-12,16,25H,1-5,10H2,(H,20,21,22).
What are the key properties of 3-cyclopentyl-3-[3-(hydroxymethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
3-cyclopentyl-3-[3-(hydroxymethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 336.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-3-[3-(hydroxymethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 121427532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).