tert-butyl 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]-2,2-dimethylpropanoate

C23H36N2O5 — CID 151901384

IUPACtert-butyl 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]-2,2-dimethylpropanoate
SMILESCCOC(=O)CC(=O)C1CCC(c2cnn(CC(C)(C)C(=O)OC(C)(C)C)c2)CC1
InChIInChI=1S/C23H36N2O5/c1-7-29-20(27)12-19(26)17-10-8-16(9-11-17)18-13-24-25(14-18)15-23(5,6)21(28)30-22(2,3)4/h13-14,16-17H,7-12,15H2,1-6H3
InChIKeySSVMDWBFPFCMLB-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.05
Rot. Bonds8

About tert-butyl 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]-2,2-dimethylpropanoate

tert-butyl 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]-2,2-dimethylpropanoate (PubChem CID 151901384) has the molecular formula C23H36N2O5 and a molecular weight of 420.55 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]-2,2-dimethylpropanoate
PubChem CID151901384
Molecular FormulaC23H36N2O5
Molecular Weight420.55 g/mol
Exact Mass420.26
IUPAC Nametert-butyl 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]-2,2-dimethylpropanoate
SMILESCCOC(=O)CC(=O)C1CCC(c2cnn(CC(C)(C)C(=O)OC(C)(C)C)c2)CC1
InChIInChI=1S/C23H36N2O5/c1-7-29-20(27)12-19(26)17-10-8-16(9-11-17)18-13-24-25(14-18)15-23(5,6)21(28)30-22(2,3)4/h13-14,16-17H,7-12,15H2,1-6H3
InChIKeySSVMDWBFPFCMLB-UHFFFAOYSA-N
XLogP4.05
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of tert-butyl 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]-2,2-dimethylpropanoate (CID 151901384) is tert-butyl 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for tert-butyl 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for tert-butyl 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]-2,2-dimethylpropanoate is CCOC(=O)CC(=O)C1CCC(c2cnn(CC(C)(C)C(=O)OC(C)(C)C)c2)CC1.
What is the InChIKey of tert-butyl 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]-2,2-dimethylpropanoate?
The InChIKey is SSVMDWBFPFCMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O5/c1-7-29-20(27)12-19(26)17-10-8-16(9-11-17)18-13-24-25(14-18)15-23(5,6)21(28)30-22(2,3)4/h13-14,16-17H,7-12,15H2,1-6H3.
What are the key properties of tert-butyl 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]-2,2-dimethylpropanoate?
tert-butyl 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]-2,2-dimethylpropanoate has a molecular weight of 420.55 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[4-(3-ethoxy-3-oxopropanoyl)cyclohexyl]pyrazol-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 151901384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).