sodium;diethyl 1-ethylpyrazole-4,5-dicarboxylate;ethanolate

C13H21N2NaO5 — CID 159056664

IUPACsodium;diethyl 1-ethylpyrazole-4,5-dicarboxylate;ethanolate
SMILESCCOC(=O)c1cnn(CC)c1C(=O)OCC.CC[O-].[Na+]
InChIInChI=1S/C11H16N2O4.C2H5O.Na/c1-4-13-9(11(15)17-6-3)8(7-12-13)10(14)16-5-2;1-2-3;/h7H,4-6H2,1-3H3;2H2,1H3;/q;-1;+1
InChIKeyJXYFAYFJURGKEJ-UHFFFAOYSA-N
MW308.31 g/mol
LogP-2.37
Rot. Bonds5

About sodium;diethyl 1-ethylpyrazole-4,5-dicarboxylate;ethanolate

sodium;diethyl 1-ethylpyrazole-4,5-dicarboxylate;ethanolate (PubChem CID 159056664) has the molecular formula C13H21N2NaO5 and a molecular weight of 308.31 g/mol. Its IUPAC name is sodium;diethyl 1-ethylpyrazole-4,5-dicarboxylate;ethanolate.

Molecular Properties

Compound Namesodium;diethyl 1-ethylpyrazole-4,5-dicarboxylate;ethanolate
PubChem CID159056664
Molecular FormulaC13H21N2NaO5
Molecular Weight308.31 g/mol
Exact Mass308.13
IUPAC Namesodium;diethyl 1-ethylpyrazole-4,5-dicarboxylate;ethanolate
SMILESCCOC(=O)c1cnn(CC)c1C(=O)OCC.CC[O-].[Na+]
InChIInChI=1S/C11H16N2O4.C2H5O.Na/c1-4-13-9(11(15)17-6-3)8(7-12-13)10(14)16-5-2;1-2-3;/h7H,4-6H2,1-3H3;2H2,1H3;/q;-1;+1
InChIKeyJXYFAYFJURGKEJ-UHFFFAOYSA-N
XLogP-2.37
TPSA93.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 5-2.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-amino-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 43145818
ethyl 1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 14590536
ethyl 5-amino-1-(3-methoxypropyl)pyrazole-4-carboxylate
CID 67020934
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
ethyl 1-(2-amino-2-sulfanylideneethyl)-5-methylpyrazole-4-carboxylate
CID 58127856
ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 778101
ethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate
CID 130300143
ethyl 5-methyl-1-(3-methylbutyl)pyrazole-4-carboxylate
CID 63235032
1-(5-amino-1-ethylpyrazol-4-yl)ethanone
CID 119054334
ethane;ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 144730846
ethyl 5-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate
CID 110472549
ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate
CID 63235025

Frequently Asked Questions

What is the IUPAC name of sodium;diethyl 1-ethylpyrazole-4,5-dicarboxylate;ethanolate?
The IUPAC name of sodium;diethyl 1-ethylpyrazole-4,5-dicarboxylate;ethanolate (CID 159056664) is sodium;diethyl 1-ethylpyrazole-4,5-dicarboxylate;ethanolate.
What is the SMILES notation for sodium;diethyl 1-ethylpyrazole-4,5-dicarboxylate;ethanolate?
The canonical SMILES for sodium;diethyl 1-ethylpyrazole-4,5-dicarboxylate;ethanolate is CCOC(=O)c1cnn(CC)c1C(=O)OCC.CC[O-].[Na+].
What is the InChIKey of sodium;diethyl 1-ethylpyrazole-4,5-dicarboxylate;ethanolate?
The InChIKey is JXYFAYFJURGKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4.C2H5O.Na/c1-4-13-9(11(15)17-6-3)8(7-12-13)10(14)16-5-2;1-2-3;/h7H,4-6H2,1-3H3;2H2,1H3;/q;-1;+1.
What are the key properties of sodium;diethyl 1-ethylpyrazole-4,5-dicarboxylate;ethanolate?
sodium;diethyl 1-ethylpyrazole-4,5-dicarboxylate;ethanolate has a molecular weight of 308.31 g/mol, XLogP of -2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;diethyl 1-ethylpyrazole-4,5-dicarboxylate;ethanolate is sourced from PubChem (CID 159056664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).