4-tert-butyl-1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclohexane-1-carbonitrile

C26H29N3O2 — CID 134090546

IUPAC4-tert-butyl-1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)(C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)CC1
InChIInChI=1S/C26H29N3O2/c1-25(2,3)19-14-16-26(18-27,17-15-19)22-23(30)28(20-10-6-4-7-11-20)29(24(22)31)21-12-8-5-9-13-21/h4-13,19,22H,14-17H2,1-3H3
InChIKeyQMTMZHAIADSPGD-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.34
Rot. Bonds3

About 4-tert-butyl-1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclohexane-1-carbonitrile

4-tert-butyl-1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclohexane-1-carbonitrile (PubChem CID 134090546) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-tert-butyl-1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclohexane-1-carbonitrile
PubChem CID134090546
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name4-tert-butyl-1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)(C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)CC1
InChIInChI=1S/C26H29N3O2/c1-25(2,3)19-14-16-26(18-27,17-15-19)22-23(30)28(20-10-6-4-7-11-20)29(24(22)31)21-12-8-5-9-13-21/h4-13,19,22H,14-17H2,1-3H3
InChIKeyQMTMZHAIADSPGD-UHFFFAOYSA-N
XLogP5.34
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.34
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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Related Compounds

1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclopentane-1-carbonitrile
CID 134115383
(5R,9S)-9-tert-butyl-2-phenyl-2-azaspiro[4.6]undecane-1,6-dione
CID 154707611
2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-2-phenylpropanenitrile
CID 134112213
4-tert-butyl-1-phenylpiperidine
CID 612454
5,6-diphenyl-5,6-diazaspiro[2.4]heptane-4,7-dione
CID 171843834
4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid
CID 79131613
2-(4-tert-butyl-1-methylselanylcyclohexyl)-1-phenylethanone
CID 11100236
4-amino-1,2-diphenylpyrazolidine-3,5-dione
CID 162789664
2-(4-tert-butyl-1-phenylcyclohexyl)propanedioic acid
CID 23252765
1,2-diphenyl-4-propan-2-ylpyrazolidine-3,5-dione
CID 602962
4-[(2-methylcyclopropyl)methyl]-1,2-diphenylpyrazolidine-3,5-dione
CID 12704414
4-methyl-1,2-diphenyldiazinane-3,6-dione
CID 117066425

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclohexane-1-carbonitrile (CID 134090546) is 4-tert-butyl-1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclohexane-1-carbonitrile is CC(C)(C)C1CCC(C#N)(C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)CC1.
What is the InChIKey of 4-tert-butyl-1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclohexane-1-carbonitrile?
The InChIKey is QMTMZHAIADSPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-25(2,3)19-14-16-26(18-27,17-15-19)22-23(30)28(20-10-6-4-7-11-20)29(24(22)31)21-12-8-5-9-13-21/h4-13,19,22H,14-17H2,1-3H3.
What are the key properties of 4-tert-butyl-1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclohexane-1-carbonitrile?
4-tert-butyl-1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclohexane-1-carbonitrile has a molecular weight of 415.54 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 134090546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).