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

C17H14N2O4 — CID 3401002

IUPAC4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzene-1,3-diol
SMILESOc1ccc(-c2[nH]ncc2-c2ccc3c(c2)OCCO3)c(O)c1
InChIInChI=1S/C17H14N2O4/c20-11-2-3-12(14(21)8-11)17-13(9-18-19-17)10-1-4-15-16(7-10)23-6-5-22-15/h1-4,7-9,20-21H,5-6H2,(H,18,19)
InChIKeyNQKWNDDPTRVJIF-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.93
Rot. Bonds2

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

4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzene-1,3-diol (PubChem CID 3401002) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzene-1,3-diol
PubChem CID3401002
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzene-1,3-diol
SMILESOc1ccc(-c2[nH]ncc2-c2ccc3c(c2)OCCO3)c(O)c1
InChIInChI=1S/C17H14N2O4/c20-11-2-3-12(14(21)8-11)17-13(9-18-19-17)10-1-4-15-16(7-10)23-6-5-22-15/h1-4,7-9,20-21H,5-6H2,(H,18,19)
InChIKeyNQKWNDDPTRVJIF-UHFFFAOYSA-N
XLogP2.93
TPSA87.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(hydroxymethyl)phenol
CID 174573301
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid
CID 28948711
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-diol
CID 13273773
5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diol
CID 102219638
(2R,3S,4R,5S,6S)-2-[4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-ethyl-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 136865861
1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]propan-2-ol
CID 110905460
5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-amine
CID 116827033
4-(1,3-benzodioxol-5-yl)-3-methylphenol
CID 54078563
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
CID 83128683
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole
CID 147188821

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzene-1,3-diol?
The IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzene-1,3-diol (CID 3401002) is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzene-1,3-diol?
The canonical SMILES for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzene-1,3-diol is Oc1ccc(-c2[nH]ncc2-c2ccc3c(c2)OCCO3)c(O)c1.
What is the InChIKey of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzene-1,3-diol?
The InChIKey is NQKWNDDPTRVJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c20-11-2-3-12(14(21)8-11)17-13(9-18-19-17)10-1-4-15-16(7-10)23-6-5-22-15/h1-4,7-9,20-21H,5-6H2,(H,18,19).
What are the key properties of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzene-1,3-diol?
4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzene-1,3-diol has a molecular weight of 310.31 g/mol, XLogP of 2.93, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzene-1,3-diol is sourced from PubChem (CID 3401002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).