(5-oxopyrrolidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate

C17H27N3O3 — CID 78842237

IUPAC(5-oxopyrrolidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)OCC1CCC(=O)N1
InChIInChI=1S/C17H27N3O3/c1-11(2)9-20-13(4)15(12(3)19-20)6-8-17(22)23-10-14-5-7-16(21)18-14/h11,14H,5-10H2,1-4H3,(H,18,21)
InChIKeyWFQJVNQTPDCLGQ-UHFFFAOYSA-N
MW321.42 g/mol
LogP1.91
Rot. Bonds7

About (5-oxopyrrolidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate

(5-oxopyrrolidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate (PubChem CID 78842237) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is (5-oxopyrrolidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate.

Molecular Properties

Compound Name(5-oxopyrrolidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
PubChem CID78842237
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name(5-oxopyrrolidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)OCC1CCC(=O)N1
InChIInChI=1S/C17H27N3O3/c1-11(2)9-20-13(4)15(12(3)19-20)6-8-17(22)23-10-14-5-7-16(21)18-14/h11,14H,5-10H2,1-4H3,(H,18,21)
InChIKeyWFQJVNQTPDCLGQ-UHFFFAOYSA-N
XLogP1.91
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-oxopyrrolidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
The IUPAC name of (5-oxopyrrolidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate (CID 78842237) is (5-oxopyrrolidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate.
What is the SMILES notation for (5-oxopyrrolidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
The canonical SMILES for (5-oxopyrrolidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate is Cc1nn(CC(C)C)c(C)c1CCC(=O)OCC1CCC(=O)N1.
What is the InChIKey of (5-oxopyrrolidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
The InChIKey is WFQJVNQTPDCLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-11(2)9-20-13(4)15(12(3)19-20)6-8-17(22)23-10-14-5-7-16(21)18-14/h11,14H,5-10H2,1-4H3,(H,18,21).
What are the key properties of (5-oxopyrrolidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
(5-oxopyrrolidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate has a molecular weight of 321.42 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxopyrrolidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate is sourced from PubChem (CID 78842237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).