1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl acetate

C23H28ClN3O3 — CID 155630944

IUPAC1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl acetate
SMILESCCn1nc(C)c(Cl)c1/C(OC(C)OC(C)=O)=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H28ClN3O3/c1-8-27-21(20(24)14(2)26-27)22(30-16(4)29-15(3)28)19(13-25)17-9-11-18(12-10-17)23(5,6)7/h9-12,16H,8H2,1-7H3/b22-19-
InChIKeyVRHGQPCMUWDIEC-QOCHGBHMSA-N
MW429.95 g/mol
LogP5.48
Rot. Bonds6

About 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl acetate

1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl acetate (PubChem CID 155630944) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl acetate.

Molecular Properties

Compound Name1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl acetate
PubChem CID155630944
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl acetate
SMILESCCn1nc(C)c(Cl)c1/C(OC(C)OC(C)=O)=C(\C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H28ClN3O3/c1-8-27-21(20(24)14(2)26-27)22(30-16(4)29-15(3)28)19(13-25)17-9-11-18(12-10-17)23(5,6)7/h9-12,16H,8H2,1-7H3/b22-19-
InChIKeyVRHGQPCMUWDIEC-QOCHGBHMSA-N
XLogP5.48
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.95
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl acetate?
The IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl acetate (CID 155630944) is 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl acetate.
What is the SMILES notation for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl acetate?
The canonical SMILES for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl acetate is CCn1nc(C)c(Cl)c1/C(OC(C)OC(C)=O)=C(\C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl acetate?
The InChIKey is VRHGQPCMUWDIEC-QOCHGBHMSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-8-27-21(20(24)14(2)26-27)22(30-16(4)29-15(3)28)19(13-25)17-9-11-18(12-10-17)23(5,6)7/h9-12,16H,8H2,1-7H3/b22-19-.
What are the key properties of 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl acetate?
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl acetate has a molecular weight of 429.95 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl acetate is sourced from PubChem (CID 155630944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).