ethane;2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid

C12H20N2O4 — CID 170618785

IUPACethane;2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid
SMILESCC.CCOC(=O)Cn1nc(C)c(C)c1C(=O)O
InChIInChI=1S/C10H14N2O4.C2H6/c1-4-16-8(13)5-12-9(10(14)15)6(2)7(3)11-12;1-2/h4-5H2,1-3H3,(H,14,15);1-2H3
InChIKeyBZDDMWOXRPWFDK-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.79
Rot. Bonds4

About ethane;2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid

ethane;2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid (PubChem CID 170618785) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethane;2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Nameethane;2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid
PubChem CID170618785
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Nameethane;2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid
SMILESCC.CCOC(=O)Cn1nc(C)c(C)c1C(=O)O
InChIInChI=1S/C10H14N2O4.C2H6/c1-4-16-8(13)5-12-9(10(14)15)6(2)7(3)11-12;1-2/h4-5H2,1-3H3,(H,14,15);1-2H3
InChIKeyBZDDMWOXRPWFDK-UHFFFAOYSA-N
XLogP1.79
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid
CID 170618786
ethyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride
CID 86767563
ethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetate
CID 50888392
ethyl 2-(5-amino-3-methylpyrazol-1-yl)acetate;hydrochloride
CID 75485346
ethyl 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetate
CID 7017150
ethyl 2-(5-amino-3-phenylpyrazol-1-yl)acetate
CID 820314
ethyl 2-[4-bromo-3-methyl-5-[methyl-(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]acetate
CID 178084366
ethyl 2-(3-methylpyrazolo[4,3-b]quinoxalin-1-yl)acetate
CID 10890940
ethyl 2-[4-(2-aminobutyl)-5-chloro-3-methylpyrazol-1-yl]acetate
CID 170888793
ethyl 2-[3,5-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-1-yl]acetate
CID 66400895
ethyl 2-(6-bromo-3-methylpyrazolo[4,5-b]pyridin-1-yl)acetate
CID 155389731
ethyl 2-[4-[(cyclopropylamino)methyl]-3,5-dimethylpyrazol-1-yl]acetate
CID 43648049

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid?
The IUPAC name of ethane;2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid (CID 170618785) is ethane;2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid.
What is the SMILES notation for ethane;2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid?
The canonical SMILES for ethane;2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid is CC.CCOC(=O)Cn1nc(C)c(C)c1C(=O)O.
What is the InChIKey of ethane;2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid?
The InChIKey is BZDDMWOXRPWFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4.C2H6/c1-4-16-8(13)5-12-9(10(14)15)6(2)7(3)11-12;1-2/h4-5H2,1-3H3,(H,14,15);1-2H3.
What are the key properties of ethane;2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid?
ethane;2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-ethoxy-2-oxoethyl)-4,5-dimethylpyrazole-3-carboxylic acid is sourced from PubChem (CID 170618785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).