[3-ethyl-1-(2-methylphenyl)pyrazol-5-yl] 1,3-benzodioxole-5-carboxylate

C20H18N2O4 — CID 42727349

IUPAC[3-ethyl-1-(2-methylphenyl)pyrazol-5-yl] 1,3-benzodioxole-5-carboxylate
SMILESCCc1cc(OC(=O)c2ccc3c(c2)OCO3)n(-c2ccccc2C)n1
InChIInChI=1S/C20H18N2O4/c1-3-15-11-19(22(21-15)16-7-5-4-6-13(16)2)26-20(23)14-8-9-17-18(10-14)25-12-24-17/h4-11H,3,12H2,1-2H3
InChIKeyMJASHBOHWHXESJ-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.69
Rot. Bonds4

About [3-ethyl-1-(2-methylphenyl)pyrazol-5-yl] 1,3-benzodioxole-5-carboxylate

[3-ethyl-1-(2-methylphenyl)pyrazol-5-yl] 1,3-benzodioxole-5-carboxylate (PubChem CID 42727349) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is [3-ethyl-1-(2-methylphenyl)pyrazol-5-yl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[3-ethyl-1-(2-methylphenyl)pyrazol-5-yl] 1,3-benzodioxole-5-carboxylate
PubChem CID42727349
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name[3-ethyl-1-(2-methylphenyl)pyrazol-5-yl] 1,3-benzodioxole-5-carboxylate
SMILESCCc1cc(OC(=O)c2ccc3c(c2)OCO3)n(-c2ccccc2C)n1
InChIInChI=1S/C20H18N2O4/c1-3-15-11-19(22(21-15)16-7-5-4-6-13(16)2)26-20(23)14-8-9-17-18(10-14)25-12-24-17/h4-11H,3,12H2,1-2H3
InChIKeyMJASHBOHWHXESJ-UHFFFAOYSA-N
XLogP3.69
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-fluorobenzoate
CID 42727372
[3-ethyl-1-(2-methylphenyl)pyrazol-5-yl] 2,4-dimethoxybenzoate
CID 42727348
[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 4-hexylbenzoate
CID 3573735
[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl] benzoate
CID 770808
(2,4-dimethylphenazin-1-yl) 1,3-benzodioxole-5-carboxylate
CID 123192443
pyridin-2-yl 1,3-benzodioxole-5-carboxylate
CID 35207859
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 42735497
[1-(2-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-hexylbenzoate
CID 3963570
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397
[3-(methoxymethyl)-1-phenylpyrazol-5-yl] 4-methylbenzoate
CID 42726686
(2,6-dimethylphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55374508
[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl] 4-fluorobenzoate
CID 42727427

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-1-(2-methylphenyl)pyrazol-5-yl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [3-ethyl-1-(2-methylphenyl)pyrazol-5-yl] 1,3-benzodioxole-5-carboxylate (CID 42727349) is [3-ethyl-1-(2-methylphenyl)pyrazol-5-yl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [3-ethyl-1-(2-methylphenyl)pyrazol-5-yl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [3-ethyl-1-(2-methylphenyl)pyrazol-5-yl] 1,3-benzodioxole-5-carboxylate is CCc1cc(OC(=O)c2ccc3c(c2)OCO3)n(-c2ccccc2C)n1.
What is the InChIKey of [3-ethyl-1-(2-methylphenyl)pyrazol-5-yl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is MJASHBOHWHXESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-3-15-11-19(22(21-15)16-7-5-4-6-13(16)2)26-20(23)14-8-9-17-18(10-14)25-12-24-17/h4-11H,3,12H2,1-2H3.
What are the key properties of [3-ethyl-1-(2-methylphenyl)pyrazol-5-yl] 1,3-benzodioxole-5-carboxylate?
[3-ethyl-1-(2-methylphenyl)pyrazol-5-yl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-1-(2-methylphenyl)pyrazol-5-yl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 42727349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).