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

C18H16N2O4 — CID 657457

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-5-methoxyphenol
SMILESCOc1ccc(-c2[nH]ncc2-c2ccc3c(c2)OCCO3)c(O)c1
InChIInChI=1S/C18H16N2O4/c1-22-12-3-4-13(15(21)9-12)18-14(10-19-20-18)11-2-5-16-17(8-11)24-7-6-23-16/h2-5,8-10,21H,6-7H2,1H3,(H,19,20)
InChIKeyDIBJHQYMNIPBOP-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.23
Rot. Bonds3

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

2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-5-methoxyphenol (PubChem CID 657457) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-5-methoxyphenol
PubChem CID657457
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-5-methoxyphenol
SMILESCOc1ccc(-c2[nH]ncc2-c2ccc3c(c2)OCCO3)c(O)c1
InChIInChI=1S/C18H16N2O4/c1-22-12-3-4-13(15(21)9-12)18-14(10-19-20-18)11-2-5-16-17(8-11)24-7-6-23-16/h2-5,8-10,21H,6-7H2,1H3,(H,19,20)
InChIKeyDIBJHQYMNIPBOP-UHFFFAOYSA-N
XLogP3.23
TPSA76.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.23
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]-5-methoxyphenol?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-5-methoxyphenol (CID 657457) is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-5-methoxyphenol.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-5-methoxyphenol?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-5-methoxyphenol is COc1ccc(-c2[nH]ncc2-c2ccc3c(c2)OCCO3)c(O)c1.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-5-methoxyphenol?
The InChIKey is DIBJHQYMNIPBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-22-12-3-4-13(15(21)9-12)18-14(10-19-20-18)11-2-5-16-17(8-11)24-7-6-23-16/h2-5,8-10,21H,6-7H2,1H3,(H,19,20).
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-5-methoxyphenol?
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-5-methoxyphenol has a molecular weight of 324.34 g/mol, XLogP of 3.23, 3 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]-5-methoxyphenol is sourced from PubChem (CID 657457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).