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

C21H20N2O6 — CID 4184413

IUPAC2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetic acid
SMILESCc1[nH]nc(-c2ccc(OCC(=O)O)cc2O)c1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H20N2O6/c1-12-20(13-3-6-17-18(9-13)28-8-2-7-27-17)21(23-22-12)15-5-4-14(10-16(15)24)29-11-19(25)26/h3-6,9-10,24H,2,7-8,11H2,1H3,(H,22,23)(H,25,26)
InChIKeyJMLLTHFSDWDVPA-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.38
Rot. Bonds5

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

2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetic acid (PubChem CID 4184413) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetic acid
PubChem CID4184413
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetic acid
SMILESCc1[nH]nc(-c2ccc(OCC(=O)O)cc2O)c1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H20N2O6/c1-12-20(13-3-6-17-18(9-13)28-8-2-7-27-17)21(23-22-12)15-5-4-14(10-16(15)24)29-11-19(25)26/h3-6,9-10,24H,2,7-8,11H2,1H3,(H,22,23)(H,25,26)
InChIKeyJMLLTHFSDWDVPA-UHFFFAOYSA-N
XLogP3.38
TPSA113.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol
CID 984001
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethylphenol
CID 143852727
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82124091
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
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-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenoxy]acetic acid
CID 167810610
2-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-5-phenylmethoxyphenol
CID 2022938
3-(5-chloro-2-phenylmethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole
CID 58913658
2-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-5-(2-morpholin-4-ylethoxy)phenol
CID 135656441
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
CID 3628967
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethyl-1H-pyridazin-6-one
CID 106515201

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetic acid (CID 4184413) is 2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetic acid is Cc1[nH]nc(-c2ccc(OCC(=O)O)cc2O)c1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetic acid?
The InChIKey is JMLLTHFSDWDVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-12-20(13-3-6-17-18(9-13)28-8-2-7-27-17)21(23-22-12)15-5-4-14(10-16(15)24)29-11-19(25)26/h3-6,9-10,24H,2,7-8,11H2,1H3,(H,22,23)(H,25,26).
What are the key properties of 2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetic acid?
2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetic acid has a molecular weight of 396.40 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetic acid is sourced from PubChem (CID 4184413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).