ethyl 2,3,5-trimethyl-1H-pyrazole-3-carboxylate

C9H16N2O2 — CID 139900973

IUPACethyl 2,3,5-trimethyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1(C)C=C(C)NN1C
InChIInChI=1S/C9H16N2O2/c1-5-13-8(12)9(3)6-7(2)10-11(9)4/h6,10H,5H2,1-4H3
InChIKeyUQEAFRAKZHIOSC-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.66
Rot. Bonds2

About ethyl 2,3,5-trimethyl-1H-pyrazole-3-carboxylate

ethyl 2,3,5-trimethyl-1H-pyrazole-3-carboxylate (PubChem CID 139900973) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is ethyl 2,3,5-trimethyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,5-trimethyl-1H-pyrazole-3-carboxylate
PubChem CID139900973
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Nameethyl 2,3,5-trimethyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1(C)C=C(C)NN1C
InChIInChI=1S/C9H16N2O2/c1-5-13-8(12)9(3)6-7(2)10-11(9)4/h6,10H,5H2,1-4H3
InChIKeyUQEAFRAKZHIOSC-UHFFFAOYSA-N
XLogP0.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 98459518
ethyl 1-methyl-2-trimethylsilylcycloprop-2-ene-1-carboxylate
CID 102500497
ethyl (1R,3S,3aR,6aS)-3,5-dimethyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400144
ethyl 4-hydroxy-2-methyl-5-oxofuran-2-carboxylate
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ethyl 1,3-dimethyl-4-oxopyrrolidine-3-carboxylate
CID 20603009
ethyl (1R,3S,3aS,6aS)-3,5-dimethyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400114
ethyl 1,3-dimethylcyclopent-3-ene-1-carboxylate
CID 158121003
ethyl 5-methyl-2H-1,2-oxazole-5-carboxylate
CID 19917177
ethyl 1-fluorocyclopent-3-ene-1-carboxylate
CID 45090301
ethyl 1,2,6,6-tetramethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 13149428
ethyl (4S)-4-hydroxy-3-methyl-2-oxo-1H-quinazoline-4-carboxylate
CID 744798
diethyl 4,6-dihydrocyclopenta[c]furan-5,5-dicarboxylate
CID 15814402

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,5-trimethyl-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 2,3,5-trimethyl-1H-pyrazole-3-carboxylate (CID 139900973) is ethyl 2,3,5-trimethyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2,3,5-trimethyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 2,3,5-trimethyl-1H-pyrazole-3-carboxylate is CCOC(=O)C1(C)C=C(C)NN1C.
What is the InChIKey of ethyl 2,3,5-trimethyl-1H-pyrazole-3-carboxylate?
The InChIKey is UQEAFRAKZHIOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-5-13-8(12)9(3)6-7(2)10-11(9)4/h6,10H,5H2,1-4H3.
What are the key properties of ethyl 2,3,5-trimethyl-1H-pyrazole-3-carboxylate?
ethyl 2,3,5-trimethyl-1H-pyrazole-3-carboxylate has a molecular weight of 184.24 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,5-trimethyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 139900973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).