ethyl 3-methyl-1-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]pyrazole-4-carboxylate

C13H18N2O4 — CID 164523037

IUPACethyl 3-methyl-1-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCC2(C)OC=CO2)nc1C
InChIInChI=1S/C13H18N2O4/c1-4-17-12(16)11-9-15(14-10(11)2)6-5-13(3)18-7-8-19-13/h7-9H,4-6H2,1-3H3
InChIKeyMNIRBRCWHSDNCE-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.99
Rot. Bonds5

About ethyl 3-methyl-1-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]pyrazole-4-carboxylate

ethyl 3-methyl-1-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]pyrazole-4-carboxylate (PubChem CID 164523037) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 3-methyl-1-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]pyrazole-4-carboxylate
PubChem CID164523037
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nameethyl 3-methyl-1-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCC2(C)OC=CO2)nc1C
InChIInChI=1S/C13H18N2O4/c1-4-17-12(16)11-9-15(14-10(11)2)6-5-13(3)18-7-8-19-13/h7-9H,4-6H2,1-3H3
InChIKeyMNIRBRCWHSDNCE-UHFFFAOYSA-N
XLogP1.99
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 23088347
ethane;ethyl 1-[[4-(chloromethyl)phenyl]methyl]-3-methylpyrazole-4-carboxylate
CID 145301693
ethyl 3-nitro-1-propylpyrazole-4-carboxylate
CID 163198512
ethyl 3,5-dimethyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrazole-4-carboxylate
CID 139414238
(4-ethoxycarbonyl-1-methylpyrazol-3-yl)-methoxy-oxoazanium
CID 145168844
methyl 1,3-dimethylpyrazole-4-carboxylate
CID 12654287
3-methyl-1-propylpyrazole-4-carbonyl chloride
CID 15616731
ethyl 4-(2-methyl-1,3-dioxol-2-yl)butanoate
CID 156705209
ethene-1,1-diamine;ethyl 3-amino-1-methylpyrazole-4-carboxylate
CID 123601486
methyl 1-[3-(1-ethyl-5-methylpyrazole-4-carbonyl)oxypropyl]-3-methylpyrazole-4-carboxylate
CID 163748875
3-methyl-1-octylpyrazole-4-carboxylic acid
CID 14277915
methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenylpyrazole-4-carboxylate
CID 134498127

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-methyl-1-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]pyrazole-4-carboxylate (CID 164523037) is ethyl 3-methyl-1-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-1-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]pyrazole-4-carboxylate is CCOC(=O)c1cn(CCC2(C)OC=CO2)nc1C.
What is the InChIKey of ethyl 3-methyl-1-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]pyrazole-4-carboxylate?
The InChIKey is MNIRBRCWHSDNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-17-12(16)11-9-15(14-10(11)2)6-5-13(3)18-7-8-19-13/h7-9H,4-6H2,1-3H3.
What are the key properties of ethyl 3-methyl-1-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]pyrazole-4-carboxylate?
ethyl 3-methyl-1-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]pyrazole-4-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1-[2-(2-methyl-1,3-dioxol-2-yl)ethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 164523037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).