[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] oxolan-3-yl carbonate

C24H29N3O4 — CID 139236850

IUPAC[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] oxolan-3-yl carbonate
SMILESCCn1nc(C)cc1/C(OC(=O)OC1CCOC1)=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H29N3O4/c1-6-27-21(13-16(2)26-27)22(31-23(28)30-19-11-12-29-15-19)20(14-25)17-7-9-18(10-8-17)24(3,4)5/h7-10,13,19H,6,11-12,15H2,1-5H3/b22-20-
InChIKeyVVUGPIPMNRMYEH-XDOYNYLZSA-N
MW423.51 g/mol
LogP4.84
Rot. Bonds5

About [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] oxolan-3-yl carbonate

[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] oxolan-3-yl carbonate (PubChem CID 139236850) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] oxolan-3-yl carbonate.

Molecular Properties

Compound Name[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] oxolan-3-yl carbonate
PubChem CID139236850
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] oxolan-3-yl carbonate
SMILESCCn1nc(C)cc1/C(OC(=O)OC1CCOC1)=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H29N3O4/c1-6-27-21(13-16(2)26-27)22(31-23(28)30-19-11-12-29-15-19)20(14-25)17-7-9-18(10-8-17)24(3,4)5/h7-10,13,19H,6,11-12,15H2,1-5H3/b22-20-
InChIKeyVVUGPIPMNRMYEH-XDOYNYLZSA-N
XLogP4.84
TPSA86.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] oxolan-3-yl carbonate?
The IUPAC name of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] oxolan-3-yl carbonate (CID 139236850) is [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] oxolan-3-yl carbonate.
What is the SMILES notation for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] oxolan-3-yl carbonate?
The canonical SMILES for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] oxolan-3-yl carbonate is CCn1nc(C)cc1/C(OC(=O)OC1CCOC1)=C(\C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] oxolan-3-yl carbonate?
The InChIKey is VVUGPIPMNRMYEH-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-6-27-21(13-16(2)26-27)22(31-23(28)30-19-11-12-29-15-19)20(14-25)17-7-9-18(10-8-17)24(3,4)5/h7-10,13,19H,6,11-12,15H2,1-5H3/b22-20-.
What are the key properties of [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] oxolan-3-yl carbonate?
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] oxolan-3-yl carbonate has a molecular weight of 423.51 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-5-methylpyrazol-3-yl)ethenyl] oxolan-3-yl carbonate is sourced from PubChem (CID 139236850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).