4-(1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid

C19H16N2O6 — CID 656974

IUPAC4-(1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCCc1cc(-c2n[nH]c(C(=O)O)c2-c2ccc3c(c2)OCO3)c(O)cc1O
InChIInChI=1S/C19H16N2O6/c1-2-9-5-11(13(23)7-12(9)22)17-16(18(19(24)25)21-20-17)10-3-4-14-15(6-10)27-8-26-14/h3-7,22-23H,2,8H2,1H3,(H,20,21)(H,24,25)
InChIKeyLCTWZJKHOGKNMX-UHFFFAOYSA-N
MW368.35 g/mol
LogP3.14
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid

4-(1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 656974) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID656974
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCCc1cc(-c2n[nH]c(C(=O)O)c2-c2ccc3c(c2)OCO3)c(O)cc1O
InChIInChI=1S/C19H16N2O6/c1-2-9-5-11(13(23)7-12(9)22)17-16(18(19(24)25)21-20-17)10-3-4-14-15(6-10)27-8-26-14/h3-7,22-23H,2,8H2,1H3,(H,20,21)(H,24,25)
InChIKeyLCTWZJKHOGKNMX-UHFFFAOYSA-N
XLogP3.14
TPSA124.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-1-(benzo[d][1,3]dioxol-5-yl)-3-(3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl)prop-2-en-1-one
CID 117928007
(E)-3-(3-(benzo[d][1,3]dioxol-5-yl)-1H-pyrazol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 117928185
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 1833503
(5E)-N-(1,3-benzodioxol-5-ylmethyl)-5-(3-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazole-3-carboxamide
CID 2037906
3-(1,3-benzodioxol-5-yl)-N'-[(E)-(2-hydroxyphenyl)methylidene]-1H-pyrazole-5-carbohydrazide
CID 135554384
4-[4-(2H-1,3-Benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol
CID 854958
3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid
CID 2771770
2-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-5-methoxy-4-propan-2-ylphenol
CID 136109072
4-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-6-butan-2-ylbenzene-1,3-diol
CID 136109076
methyl 4-[5-methyl-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzoate
CID 155551305
3-[4-[2,6-di(propan-2-yl)phenoxy]-3-methoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 177649237
3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 4209130

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid (CID 656974) is 4-(1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid is CCc1cc(-c2n[nH]c(C(=O)O)c2-c2ccc3c(c2)OCO3)c(O)cc1O.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is LCTWZJKHOGKNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-2-9-5-11(13(23)7-12(9)22)17-16(18(19(24)25)21-20-17)10-3-4-14-15(6-10)27-8-26-14/h3-7,22-23H,2,8H2,1H3,(H,20,21)(H,24,25).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid?
4-(1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 368.35 g/mol, XLogP of 3.14, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 656974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).