tert-butyl 2-[4-(4-cyanophenoxy)pyrazol-1-yl]acetate

C16H17N3O3 — CID 166174661

IUPACtert-butyl 2-[4-(4-cyanophenoxy)pyrazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cc(Oc2ccc(C#N)cc2)cn1
InChIInChI=1S/C16H17N3O3/c1-16(2,3)22-15(20)11-19-10-14(9-18-19)21-13-6-4-12(8-17)5-7-13/h4-7,9-10H,11H2,1-3H3
InChIKeyCHQHIZVHSBOBAW-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.89
Rot. Bonds4

About tert-butyl 2-[4-(4-cyanophenoxy)pyrazol-1-yl]acetate

tert-butyl 2-[4-(4-cyanophenoxy)pyrazol-1-yl]acetate (PubChem CID 166174661) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-cyanophenoxy)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-cyanophenoxy)pyrazol-1-yl]acetate
PubChem CID166174661
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Nametert-butyl 2-[4-(4-cyanophenoxy)pyrazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cc(Oc2ccc(C#N)cc2)cn1
InChIInChI=1S/C16H17N3O3/c1-16(2,3)22-15(20)11-19-10-14(9-18-19)21-13-6-4-12(8-17)5-7-13/h4-7,9-10H,11H2,1-3H3
InChIKeyCHQHIZVHSBOBAW-UHFFFAOYSA-N
XLogP2.89
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-cyanophenoxy)pyrazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-(4-cyanophenoxy)pyrazol-1-yl]acetate (CID 166174661) is tert-butyl 2-[4-(4-cyanophenoxy)pyrazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(4-cyanophenoxy)pyrazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-(4-cyanophenoxy)pyrazol-1-yl]acetate is CC(C)(C)OC(=O)Cn1cc(Oc2ccc(C#N)cc2)cn1.
What is the InChIKey of tert-butyl 2-[4-(4-cyanophenoxy)pyrazol-1-yl]acetate?
The InChIKey is CHQHIZVHSBOBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-16(2,3)22-15(20)11-19-10-14(9-18-19)21-13-6-4-12(8-17)5-7-13/h4-7,9-10H,11H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(4-cyanophenoxy)pyrazol-1-yl]acetate?
tert-butyl 2-[4-(4-cyanophenoxy)pyrazol-1-yl]acetate has a molecular weight of 299.33 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-cyanophenoxy)pyrazol-1-yl]acetate is sourced from PubChem (CID 166174661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).