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

C19H18N2O4 — CID 3628967

IUPAC4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
SMILESCc1[nH]nc(-c2ccc(O)cc2O)c1-c1cccc2c1OCCCO2
InChIInChI=1S/C19H18N2O4/c1-11-17(14-4-2-5-16-19(14)25-9-3-8-24-16)18(21-20-11)13-7-6-12(22)10-15(13)23/h2,4-7,10,22-23H,3,8-9H2,1H3,(H,20,21)
InChIKeyAVZCIKCYOFWEJQ-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.62
Rot. Bonds2

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

4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol (PubChem CID 3628967) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
PubChem CID3628967
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
SMILESCc1[nH]nc(-c2ccc(O)cc2O)c1-c1cccc2c1OCCCO2
InChIInChI=1S/C19H18N2O4/c1-11-17(14-4-2-5-16-19(14)25-9-3-8-24-16)18(21-20-11)13-7-6-12(22)10-15(13)23/h2,4-7,10,22-23H,3,8-9H2,1H3,(H,20,21)
InChIKeyAVZCIKCYOFWEJQ-UHFFFAOYSA-N
XLogP3.62
TPSA87.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol?
The IUPAC name of 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol (CID 3628967) is 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol?
The canonical SMILES for 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol is Cc1[nH]nc(-c2ccc(O)cc2O)c1-c1cccc2c1OCCCO2.
What is the InChIKey of 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol?
The InChIKey is AVZCIKCYOFWEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-11-17(14-4-2-5-16-19(14)25-9-3-8-24-16)18(21-20-11)13-7-6-12(22)10-15(13)23/h2,4-7,10,22-23H,3,8-9H2,1H3,(H,20,21).
What are the key properties of 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol?
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol has a molecular weight of 338.36 g/mol, XLogP of 3.62, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol is sourced from PubChem (CID 3628967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).