5-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile

C8H7ClN4O — CID 168688855

IUPAC5-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1cn[nH]c1N1CC(Cl)CC1=O
InChIInChI=1S/C8H7ClN4O/c9-6-1-7(14)13(4-6)8-5(2-10)3-11-12-8/h3,6H,1,4H2,(H,11,12)
InChIKeyNGODZCNYWFBBJE-UHFFFAOYSA-N
MW210.62 g/mol
LogP0.63
Rot. Bonds1

About 5-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile

5-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile (PubChem CID 168688855) has the molecular formula C8H7ClN4O and a molecular weight of 210.62 g/mol. Its IUPAC name is 5-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile
PubChem CID168688855
Molecular FormulaC8H7ClN4O
Molecular Weight210.62 g/mol
Exact Mass210.03
IUPAC Name5-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1cn[nH]c1N1CC(Cl)CC1=O
InChIInChI=1S/C8H7ClN4O/c9-6-1-7(14)13(4-6)8-5(2-10)3-11-12-8/h3,6H,1,4H2,(H,11,12)
InChIKeyNGODZCNYWFBBJE-UHFFFAOYSA-N
XLogP0.63
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile (CID 168688855) is 5-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile is N#Cc1cn[nH]c1N1CC(Cl)CC1=O.
What is the InChIKey of 5-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile?
The InChIKey is NGODZCNYWFBBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O/c9-6-1-7(14)13(4-6)8-5(2-10)3-11-12-8/h3,6H,1,4H2,(H,11,12).
What are the key properties of 5-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile?
5-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile has a molecular weight of 210.62 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 168688855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).