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

C18H16N2O4 — CID 767613

IUPAC4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
SMILESCc1[nH]nc(-c2ccc(O)cc2O)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16N2O4/c1-10-17(11-2-5-15-16(8-11)24-7-6-23-15)18(20-19-10)13-4-3-12(21)9-14(13)22/h2-5,8-9,21-22H,6-7H2,1H3,(H,19,20)
InChIKeySQSSUJCNDQSVLG-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.23
Rot. Bonds2

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

4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol (PubChem CID 767613) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
PubChem CID767613
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
SMILESCc1[nH]nc(-c2ccc(O)cc2O)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16N2O4/c1-10-17(11-2-5-15-16(8-11)24-7-6-23-15)18(20-19-10)13-4-3-12(21)9-14(13)22/h2-5,8-9,21-22H,6-7H2,1H3,(H,19,20)
InChIKeySQSSUJCNDQSVLG-UHFFFAOYSA-N
XLogP3.23
TPSA87.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

Cct-018159
CID 984170
3-(2,4-Dihydroxyphenyl)-4-(4-methoxyphenyl)-5-methyl-1H-pyrazole
CID 764764
XN-0502
CID 46183322
5-methoxy-2-[5-(4-methylphenyl)-1H-pyrazol-3-yl]phenol
CID 874817
5-(4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole
CID 91973276
4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrazole
CID 91973278
5-methoxy-2-[4-(2-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]phenol
CID 947248
4-[4-(4-methoxyphenyl)-1H-pyrazol-3-yl]benzene-1,3-diol
CID 947289
4-Chloro-6-[4-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-benzene-1,3-diol
CID 135425202
6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-3H-benzo[e]indazole
CID 137348793
4-[4-(4-methoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
CID 666539
4-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrazole
CID 141435682

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol?
The IUPAC name of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol (CID 767613) is 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol?
The canonical SMILES for 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol is Cc1[nH]nc(-c2ccc(O)cc2O)c1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol?
The InChIKey is SQSSUJCNDQSVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-10-17(11-2-5-15-16(8-11)24-7-6-23-15)18(20-19-10)13-4-3-12(21)9-14(13)22/h2-5,8-9,21-22H,6-7H2,1H3,(H,19,20).
What are the key properties of 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol?
4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol has a molecular weight of 324.34 g/mol, XLogP of 3.23, 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)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol is sourced from PubChem (CID 767613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).