1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclopentane-1-carbonitrile

C21H19N3O2 — CID 134115383

IUPAC1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclopentane-1-carbonitrile
SMILESN#CC1(C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)CCCC1
InChIInChI=1S/C21H19N3O2/c22-15-21(13-7-8-14-21)18-19(25)23(16-9-3-1-4-10-16)24(20(18)26)17-11-5-2-6-12-17/h1-6,9-12,18H,7-8,13-14H2
InChIKeyJSKSRSUEVDODSW-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.68
Rot. Bonds3

About 1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclopentane-1-carbonitrile

1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclopentane-1-carbonitrile (PubChem CID 134115383) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclopentane-1-carbonitrile
PubChem CID134115383
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclopentane-1-carbonitrile
SMILESN#CC1(C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)CCCC1
InChIInChI=1S/C21H19N3O2/c22-15-21(13-7-8-14-21)18-19(25)23(16-9-3-1-4-10-16)24(20(18)26)17-11-5-2-6-12-17/h1-6,9-12,18H,7-8,13-14H2
InChIKeyJSKSRSUEVDODSW-UHFFFAOYSA-N
XLogP3.68
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclopentane-1-carbonitrile?
The IUPAC name of 1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclopentane-1-carbonitrile (CID 134115383) is 1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclopentane-1-carbonitrile?
The canonical SMILES for 1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclopentane-1-carbonitrile is N#CC1(C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)CCCC1.
What is the InChIKey of 1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclopentane-1-carbonitrile?
The InChIKey is JSKSRSUEVDODSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c22-15-21(13-7-8-14-21)18-19(25)23(16-9-3-1-4-10-16)24(20(18)26)17-11-5-2-6-12-17/h1-6,9-12,18H,7-8,13-14H2.
What are the key properties of 1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclopentane-1-carbonitrile?
1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclopentane-1-carbonitrile has a molecular weight of 345.40 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclopentane-1-carbonitrile is sourced from PubChem (CID 134115383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).