ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylate

C14H14N2O4 — CID 795954

IUPACethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3c(c2)OCCO3)n[nH]1
InChIInChI=1S/C14H14N2O4/c1-2-18-14(17)11-8-10(15-16-11)9-3-4-12-13(7-9)20-6-5-19-12/h3-4,7-8H,2,5-6H2,1H3,(H,15,16)
InChIKeyWHAZOCVUOXOSMP-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.02
Rot. Bonds3

About ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylate

ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylate (PubChem CID 795954) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylate
PubChem CID795954
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Nameethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3c(c2)OCCO3)n[nH]1
InChIInChI=1S/C14H14N2O4/c1-2-18-14(17)11-8-10(15-16-11)9-3-4-12-13(7-9)20-6-5-19-12/h3-4,7-8H,2,5-6H2,1H3,(H,15,16)
InChIKeyWHAZOCVUOXOSMP-UHFFFAOYSA-N
XLogP2.02
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 589142
3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 649042
3-(3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 1399024
5-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2H-pyrazole-3-carboxylic acid
CID 847161
methyl 3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 1243311
N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5342941
3-(4-Methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 1085887
5-(4-ethoxyphenyl)-1H-pyrazole-3-carboxylic acid
CID 3159737
3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 785587
3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3161252
methyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 2042513
3-(4-ethoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 776488

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylate (CID 795954) is ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc3c(c2)OCCO3)n[nH]1.
What is the InChIKey of ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylate?
The InChIKey is WHAZOCVUOXOSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-2-18-14(17)11-8-10(15-16-11)9-3-4-12-13(7-9)20-6-5-19-12/h3-4,7-8H,2,5-6H2,1H3,(H,15,16).
What are the key properties of ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylate?
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 795954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).