2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enoxy)phenol

C21H22N2O4 — CID 664751

IUPAC2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enoxy)phenol
SMILESC=C(C)COc1ccc(-c2[nH]ncc2Oc2ccccc2OCC)c(O)c1
InChIInChI=1S/C21H22N2O4/c1-4-25-18-7-5-6-8-19(18)27-20-12-22-23-21(20)16-10-9-15(11-17(16)24)26-13-14(2)3/h5-12,24H,2,4,13H2,1,3H3,(H,22,23)
InChIKeyXRGFFJRDKKCRPQ-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.93
Rot. Bonds8

About 2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enoxy)phenol

2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enoxy)phenol (PubChem CID 664751) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enoxy)phenol.

Molecular Properties

Compound Name2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enoxy)phenol
PubChem CID664751
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enoxy)phenol
SMILESC=C(C)COc1ccc(-c2[nH]ncc2Oc2ccccc2OCC)c(O)c1
InChIInChI=1S/C21H22N2O4/c1-4-25-18-7-5-6-8-19(18)27-20-12-22-23-21(20)16-10-9-15(11-17(16)24)26-13-14(2)3/h5-12,24H,2,4,13H2,1,3H3,(H,22,23)
InChIKeyXRGFFJRDKKCRPQ-UHFFFAOYSA-N
XLogP4.93
TPSA76.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enoxy)phenol?
The IUPAC name of 2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enoxy)phenol (CID 664751) is 2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enoxy)phenol.
What is the SMILES notation for 2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enoxy)phenol?
The canonical SMILES for 2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enoxy)phenol is C=C(C)COc1ccc(-c2[nH]ncc2Oc2ccccc2OCC)c(O)c1.
What is the InChIKey of 2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enoxy)phenol?
The InChIKey is XRGFFJRDKKCRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-4-25-18-7-5-6-8-19(18)27-20-12-22-23-21(20)16-10-9-15(11-17(16)24)26-13-14(2)3/h5-12,24H,2,4,13H2,1,3H3,(H,22,23).
What are the key properties of 2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enoxy)phenol?
2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enoxy)phenol has a molecular weight of 366.42 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxyphenoxy)-1H-pyrazol-5-yl]-5-(2-methylprop-2-enoxy)phenol is sourced from PubChem (CID 664751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).