2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-4-ethyl-5-methoxyphenol

C20H20N2O4 — CID 1285275

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-4-ethyl-5-methoxyphenol
SMILESCCc1cc(-c2[nH]ncc2-c2ccc3c(c2)OCCO3)c(O)cc1OC
InChIInChI=1S/C20H20N2O4/c1-3-12-8-14(16(23)10-18(12)24-2)20-15(11-21-22-20)13-4-5-17-19(9-13)26-7-6-25-17/h4-5,8-11,23H,3,6-7H2,1-2H3,(H,21,22)
InChIKeyDKYDTFCHFHKRQH-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.79
Rot. Bonds4

About 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-4-ethyl-5-methoxyphenol

2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-4-ethyl-5-methoxyphenol (PubChem CID 1285275) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-4-ethyl-5-methoxyphenol.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-4-ethyl-5-methoxyphenol
PubChem CID1285275
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-4-ethyl-5-methoxyphenol
SMILESCCc1cc(-c2[nH]ncc2-c2ccc3c(c2)OCCO3)c(O)cc1OC
InChIInChI=1S/C20H20N2O4/c1-3-12-8-14(16(23)10-18(12)24-2)20-15(11-21-22-20)13-4-5-17-19(9-13)26-7-6-25-17/h4-5,8-11,23H,3,6-7H2,1-2H3,(H,21,22)
InChIKeyDKYDTFCHFHKRQH-UHFFFAOYSA-N
XLogP3.79
TPSA76.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-4-ethyl-5-methoxyphenol?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-4-ethyl-5-methoxyphenol (CID 1285275) is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-4-ethyl-5-methoxyphenol.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-4-ethyl-5-methoxyphenol?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-4-ethyl-5-methoxyphenol is CCc1cc(-c2[nH]ncc2-c2ccc3c(c2)OCCO3)c(O)cc1OC.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-4-ethyl-5-methoxyphenol?
The InChIKey is DKYDTFCHFHKRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-3-12-8-14(16(23)10-18(12)24-2)20-15(11-21-22-20)13-4-5-17-19(9-13)26-7-6-25-17/h4-5,8-11,23H,3,6-7H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-4-ethyl-5-methoxyphenol?
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-4-ethyl-5-methoxyphenol has a molecular weight of 352.39 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-4-ethyl-5-methoxyphenol is sourced from PubChem (CID 1285275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).