2-[5-(6-chloro-4H-1,3-benzodioxin-8-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-methoxyphenol

C18H17ClN2O4 — CID 2923914

IUPAC2-[5-(6-chloro-4H-1,3-benzodioxin-8-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-methoxyphenol
SMILESCOc1ccc(C2=NNC(c3cc(Cl)cc4c3OCOC4)C2)c(O)c1
InChIInChI=1S/C18H17ClN2O4/c1-23-12-2-3-13(17(22)6-12)15-7-16(21-20-15)14-5-11(19)4-10-8-24-9-25-18(10)14/h2-6,16,21-22H,7-9H2,1H3
InChIKeyZJVQYXNXKQVDCA-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.36
Rot. Bonds3

About 2-[5-(6-chloro-4H-1,3-benzodioxin-8-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-methoxyphenol

2-[5-(6-chloro-4H-1,3-benzodioxin-8-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-methoxyphenol (PubChem CID 2923914) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is 2-[5-(6-chloro-4H-1,3-benzodioxin-8-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[5-(6-chloro-4H-1,3-benzodioxin-8-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-methoxyphenol
PubChem CID2923914
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name2-[5-(6-chloro-4H-1,3-benzodioxin-8-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-methoxyphenol
SMILESCOc1ccc(C2=NNC(c3cc(Cl)cc4c3OCOC4)C2)c(O)c1
InChIInChI=1S/C18H17ClN2O4/c1-23-12-2-3-13(17(22)6-12)15-7-16(21-20-15)14-5-11(19)4-10-8-24-9-25-18(10)14/h2-6,16,21-22H,7-9H2,1H3
InChIKeyZJVQYXNXKQVDCA-UHFFFAOYSA-N
XLogP3.36
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-chloro-4H-1,3-benzodioxin-8-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-methoxyphenol?
The IUPAC name of 2-[5-(6-chloro-4H-1,3-benzodioxin-8-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-methoxyphenol (CID 2923914) is 2-[5-(6-chloro-4H-1,3-benzodioxin-8-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-methoxyphenol.
What is the SMILES notation for 2-[5-(6-chloro-4H-1,3-benzodioxin-8-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-methoxyphenol?
The canonical SMILES for 2-[5-(6-chloro-4H-1,3-benzodioxin-8-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-methoxyphenol is COc1ccc(C2=NNC(c3cc(Cl)cc4c3OCOC4)C2)c(O)c1.
What is the InChIKey of 2-[5-(6-chloro-4H-1,3-benzodioxin-8-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-methoxyphenol?
The InChIKey is ZJVQYXNXKQVDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-23-12-2-3-13(17(22)6-12)15-7-16(21-20-15)14-5-11(19)4-10-8-24-9-25-18(10)14/h2-6,16,21-22H,7-9H2,1H3.
What are the key properties of 2-[5-(6-chloro-4H-1,3-benzodioxin-8-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-methoxyphenol?
2-[5-(6-chloro-4H-1,3-benzodioxin-8-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-methoxyphenol has a molecular weight of 360.80 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-chloro-4H-1,3-benzodioxin-8-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-methoxyphenol is sourced from PubChem (CID 2923914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).