2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol

C20H20N2O4 — CID 984001

IUPAC2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol
SMILESCOc1ccc(-c2n[nH]c(C)c2-c2ccc3c(c2)OCCCO3)c(O)c1
InChIInChI=1S/C20H20N2O4/c1-12-19(13-4-7-17-18(10-13)26-9-3-8-25-17)20(22-21-12)15-6-5-14(24-2)11-16(15)23/h4-7,10-11,23H,3,8-9H2,1-2H3,(H,21,22)
InChIKeyUMTVUIVCCWBBHM-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.93
Rot. Bonds3

About 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol

2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol (PubChem CID 984001) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol
PubChem CID984001
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol
SMILESCOc1ccc(-c2n[nH]c(C)c2-c2ccc3c(c2)OCCCO3)c(O)c1
InChIInChI=1S/C20H20N2O4/c1-12-19(13-4-7-17-18(10-13)26-9-3-8-25-17)20(22-21-12)15-6-5-14(24-2)11-16(15)23/h4-7,10-11,23H,3,8-9H2,1-2H3,(H,21,22)
InChIKeyUMTVUIVCCWBBHM-UHFFFAOYSA-N
XLogP3.93
TPSA76.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol?
The IUPAC name of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol (CID 984001) is 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol.
What is the SMILES notation for 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol?
The canonical SMILES for 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol is COc1ccc(-c2n[nH]c(C)c2-c2ccc3c(c2)OCCCO3)c(O)c1.
What is the InChIKey of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol?
The InChIKey is UMTVUIVCCWBBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-12-19(13-4-7-17-18(10-13)26-9-3-8-25-17)20(22-21-12)15-6-5-14(24-2)11-16(15)23/h4-7,10-11,23H,3,8-9H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol?
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol has a molecular weight of 352.39 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol is sourced from PubChem (CID 984001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).