tert-butyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]acetate

C33H38N2O3 — CID 15725739

IUPACtert-butyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]acetate
SMILESCC(C)(C)OC(=O)COCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C33H38N2O3/c1-33(2,3)38-29(36)25-37-24-16-5-4-15-23-35-32(28-21-13-8-14-22-28)30(26-17-9-6-10-18-26)31(34-35)27-19-11-7-12-20-27/h6-14,17-22H,4-5,15-16,23-25H2,1-3H3
InChIKeyYYWFVYOJBKDCRV-UHFFFAOYSA-N
MW510.68 g/mol
LogP7.80
Rot. Bonds12

About tert-butyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]acetate

tert-butyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]acetate (PubChem CID 15725739) has the molecular formula C33H38N2O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is tert-butyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]acetate
PubChem CID15725739
Molecular FormulaC33H38N2O3
Molecular Weight510.68 g/mol
Exact Mass510.29
IUPAC Nametert-butyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]acetate
SMILESCC(C)(C)OC(=O)COCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C33H38N2O3/c1-33(2,3)38-29(36)25-37-24-16-5-4-15-23-35-32(28-21-13-8-14-22-28)30(26-17-9-6-10-18-26)31(34-35)27-19-11-7-12-20-27/h6-14,17-22H,4-5,15-16,23-25H2,1-3H3
InChIKeyYYWFVYOJBKDCRV-UHFFFAOYSA-N
XLogP7.80
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]acetate?
The IUPAC name of tert-butyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]acetate (CID 15725739) is tert-butyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]acetate.
What is the SMILES notation for tert-butyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]acetate?
The canonical SMILES for tert-butyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]acetate is CC(C)(C)OC(=O)COCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of tert-butyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]acetate?
The InChIKey is YYWFVYOJBKDCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O3/c1-33(2,3)38-29(36)25-37-24-16-5-4-15-23-35-32(28-21-13-8-14-22-28)30(26-17-9-6-10-18-26)31(34-35)27-19-11-7-12-20-27/h6-14,17-22H,4-5,15-16,23-25H2,1-3H3.
What are the key properties of tert-butyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]acetate?
tert-butyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]acetate has a molecular weight of 510.68 g/mol, XLogP of 7.80, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexoxy]acetate is sourced from PubChem (CID 15725739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).