4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol

C18H16N2O4 — CID 854958

IUPAC4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol
SMILESCCc1cc(-c2[nH]ncc2-c2ccc3c(c2)OCO3)c(O)cc1O
InChIInChI=1S/C18H16N2O4/c1-2-10-5-12(15(22)7-14(10)21)18-13(8-19-20-18)11-3-4-16-17(6-11)24-9-23-16/h3-8,21-22H,2,9H2,1H3,(H,19,20)
InChIKeyJHMXKGMRRKUZPH-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.45
Rot. Bonds3

About 4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol

4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol (PubChem CID 854958) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol
PubChem CID854958
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol
SMILESCCc1cc(-c2[nH]ncc2-c2ccc3c(c2)OCO3)c(O)cc1O
InChIInChI=1S/C18H16N2O4/c1-2-10-5-12(15(22)7-14(10)21)18-13(8-19-20-18)11-3-4-16-17(6-11)24-9-23-16/h3-8,21-22H,2,9H2,1H3,(H,19,20)
InChIKeyJHMXKGMRRKUZPH-UHFFFAOYSA-N
XLogP3.45
TPSA87.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol (CID 854958) is 4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol is CCc1cc(-c2[nH]ncc2-c2ccc3c(c2)OCO3)c(O)cc1O.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol?
The InChIKey is JHMXKGMRRKUZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-2-10-5-12(15(22)7-14(10)21)18-13(8-19-20-18)11-3-4-16-17(6-11)24-9-23-16/h3-8,21-22H,2,9H2,1H3,(H,19,20).
What are the key properties of 4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol?
4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol has a molecular weight of 324.34 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol is sourced from PubChem (CID 854958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).