4-O-cyclohexyl 1-O-ethyl 2-(3,5-dimethylpyrazol-1-yl)butanedioate

C17H26N2O4 — CID 10496080

IUPAC4-O-cyclohexyl 1-O-ethyl 2-(3,5-dimethylpyrazol-1-yl)butanedioate
SMILESCCOC(=O)C(CC(=O)OC1CCCCC1)n1nc(C)cc1C
InChIInChI=1S/C17H26N2O4/c1-4-22-17(21)15(19-13(3)10-12(2)18-19)11-16(20)23-14-8-6-5-7-9-14/h10,14-15H,4-9,11H2,1-3H3
InChIKeyQGTBSFVFJRIQHY-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.87
Rot. Bonds6

About 4-O-cyclohexyl 1-O-ethyl 2-(3,5-dimethylpyrazol-1-yl)butanedioate

4-O-cyclohexyl 1-O-ethyl 2-(3,5-dimethylpyrazol-1-yl)butanedioate (PubChem CID 10496080) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-O-cyclohexyl 1-O-ethyl 2-(3,5-dimethylpyrazol-1-yl)butanedioate.

Molecular Properties

Compound Name4-O-cyclohexyl 1-O-ethyl 2-(3,5-dimethylpyrazol-1-yl)butanedioate
PubChem CID10496080
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name4-O-cyclohexyl 1-O-ethyl 2-(3,5-dimethylpyrazol-1-yl)butanedioate
SMILESCCOC(=O)C(CC(=O)OC1CCCCC1)n1nc(C)cc1C
InChIInChI=1S/C17H26N2O4/c1-4-22-17(21)15(19-13(3)10-12(2)18-19)11-16(20)23-14-8-6-5-7-9-14/h10,14-15H,4-9,11H2,1-3H3
InChIKeyQGTBSFVFJRIQHY-UHFFFAOYSA-N
XLogP2.87
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-O-cyclohexyl 1-O-ethyl 2-(3,5-dimethylpyrazol-1-yl)butanedioate?
The IUPAC name of 4-O-cyclohexyl 1-O-ethyl 2-(3,5-dimethylpyrazol-1-yl)butanedioate (CID 10496080) is 4-O-cyclohexyl 1-O-ethyl 2-(3,5-dimethylpyrazol-1-yl)butanedioate.
What is the SMILES notation for 4-O-cyclohexyl 1-O-ethyl 2-(3,5-dimethylpyrazol-1-yl)butanedioate?
The canonical SMILES for 4-O-cyclohexyl 1-O-ethyl 2-(3,5-dimethylpyrazol-1-yl)butanedioate is CCOC(=O)C(CC(=O)OC1CCCCC1)n1nc(C)cc1C.
What is the InChIKey of 4-O-cyclohexyl 1-O-ethyl 2-(3,5-dimethylpyrazol-1-yl)butanedioate?
The InChIKey is QGTBSFVFJRIQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-4-22-17(21)15(19-13(3)10-12(2)18-19)11-16(20)23-14-8-6-5-7-9-14/h10,14-15H,4-9,11H2,1-3H3.
What are the key properties of 4-O-cyclohexyl 1-O-ethyl 2-(3,5-dimethylpyrazol-1-yl)butanedioate?
4-O-cyclohexyl 1-O-ethyl 2-(3,5-dimethylpyrazol-1-yl)butanedioate has a molecular weight of 322.41 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-cyclohexyl 1-O-ethyl 2-(3,5-dimethylpyrazol-1-yl)butanedioate is sourced from PubChem (CID 10496080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).