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

C20H20N2O3 — CID 143852727

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethylphenol
SMILESCCc1ccc(O)c(-c2n[nH]c(C)c2-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C20H20N2O3/c1-3-13-4-6-16(23)15(10-13)20-19(12(2)21-22-20)14-5-7-17-18(11-14)25-9-8-24-17/h4-7,10-11,23H,3,8-9H2,1-2H3,(H,21,22)
InChIKeyOWTGBYURYAGZAL-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.09
Rot. Bonds3

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

2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethylphenol (PubChem CID 143852727) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethylphenol.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethylphenol
PubChem CID143852727
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethylphenol
SMILESCCc1ccc(O)c(-c2n[nH]c(C)c2-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C20H20N2O3/c1-3-13-4-6-16(23)15(10-13)20-19(12(2)21-22-20)14-5-7-17-18(11-14)25-9-8-24-17/h4-7,10-11,23H,3,8-9H2,1-2H3,(H,21,22)
InChIKeyOWTGBYURYAGZAL-UHFFFAOYSA-N
XLogP4.09
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-[(3-methoxyphenyl)methoxy]phenol
CID 135651972
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol
CID 984001
3-(2,4-dibutoxy-5-ethylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole
CID 71161145
1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]phenyl]ethanone
CID 58913575
2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetic acid
CID 4184413
3-(5-chloro-2-phenylmethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole
CID 58913658
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine
CID 82483994
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole-4-carbaldehyde
CID 82118021
11,24-diethyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
CID 3355803
4-[4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol
CID 135949578
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-dimethyl-1H-pyrazol-4-amine
CID 43547184
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82124091

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethylphenol?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethylphenol (CID 143852727) is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethylphenol.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethylphenol?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethylphenol is CCc1ccc(O)c(-c2n[nH]c(C)c2-c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethylphenol?
The InChIKey is OWTGBYURYAGZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-3-13-4-6-16(23)15(10-13)20-19(12(2)21-22-20)14-5-7-17-18(11-14)25-9-8-24-17/h4-7,10-11,23H,3,8-9H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethylphenol?
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethylphenol has a molecular weight of 336.39 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethylphenol is sourced from PubChem (CID 143852727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).