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

C21H21N7O2 — CID 138750141

IUPAC3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)c(N2C(=O)CCC2=O)n1
InChIInChI=1S/C21H21N7O2/c22-9-7-16(13-3-1-2-4-13)27-11-15(19-14-8-10-23-20(14)25-12-24-19)21(26-27)28-17(29)5-6-18(28)30/h8,10-13,16H,1-7H2,(H,23,24,25)
InChIKeyJAEQREFAYKJKEQ-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.12
Rot. Bonds5

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

3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 138750141) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID138750141
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)c(N2C(=O)CCC2=O)n1
InChIInChI=1S/C21H21N7O2/c22-9-7-16(13-3-1-2-4-13)27-11-15(19-14-8-10-23-20(14)25-12-24-19)21(26-27)28-17(29)5-6-18(28)30/h8,10-13,16H,1-7H2,(H,23,24,25)
InChIKeyJAEQREFAYKJKEQ-UHFFFAOYSA-N
XLogP3.12
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 138750141) is 3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)c(N2C(=O)CCC2=O)n1.
What is the InChIKey of 3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is JAEQREFAYKJKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c22-9-7-16(13-3-1-2-4-13)27-11-15(19-14-8-10-23-20(14)25-12-24-19)21(26-27)28-17(29)5-6-18(28)30/h8,10-13,16H,1-7H2,(H,23,24,25).
What are the key properties of 3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 403.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-3-[3-(2,5-dioxopyrrolidin-1-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 138750141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).