ethyl 5-ethynyl-2,4-dimethylpyrazole-3-carboxylate

C10H12N2O2 — CID 155574912

IUPACethyl 5-ethynyl-2,4-dimethylpyrazole-3-carboxylate
SMILESC#Cc1nn(C)c(C(=O)OCC)c1C
InChIInChI=1S/C10H12N2O2/c1-5-8-7(3)9(12(4)11-8)10(13)14-6-2/h1H,6H2,2-4H3
InChIKeyZTBIGVXPKKLLRU-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.89
Rot. Bonds2

About ethyl 5-ethynyl-2,4-dimethylpyrazole-3-carboxylate

ethyl 5-ethynyl-2,4-dimethylpyrazole-3-carboxylate (PubChem CID 155574912) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is ethyl 5-ethynyl-2,4-dimethylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethynyl-2,4-dimethylpyrazole-3-carboxylate
PubChem CID155574912
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Nameethyl 5-ethynyl-2,4-dimethylpyrazole-3-carboxylate
SMILESC#Cc1nn(C)c(C(=O)OCC)c1C
InChIInChI=1S/C10H12N2O2/c1-5-8-7(3)9(12(4)11-8)10(13)14-6-2/h1H,6H2,2-4H3
InChIKeyZTBIGVXPKKLLRU-UHFFFAOYSA-N
XLogP0.89
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-ethyl-1,3-dimethylpyrazole-5-carboxylate
CID 151322614
ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate
CID 69282792
ethyl 5-iodo-3-methyltriazole-4-carboxylate
CID 90298564
ethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 125041878
ethyl 5-methylpyrazolo[3,4-d][1,3,2]dithiazole-6-carboxylate
CID 70378432
ethyl 4-bromo-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazole-5-carboxylate
CID 162639234
ethyl 4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylate
CID 24728986
ethyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate
CID 54116858
ethyl 2-ethynylpyridine-3-carboxylate
CID 54287317
ethyl 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
CID 52563002
ethyl 5-(hydroxymethyl)-2-methyl-1,2,4-triazole-3-carboxylate
CID 155820989
2-ethoxyethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66124995

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethynyl-2,4-dimethylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-ethynyl-2,4-dimethylpyrazole-3-carboxylate (CID 155574912) is ethyl 5-ethynyl-2,4-dimethylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-ethynyl-2,4-dimethylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-ethynyl-2,4-dimethylpyrazole-3-carboxylate is C#Cc1nn(C)c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 5-ethynyl-2,4-dimethylpyrazole-3-carboxylate?
The InChIKey is ZTBIGVXPKKLLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-5-8-7(3)9(12(4)11-8)10(13)14-6-2/h1H,6H2,2-4H3.
What are the key properties of ethyl 5-ethynyl-2,4-dimethylpyrazole-3-carboxylate?
ethyl 5-ethynyl-2,4-dimethylpyrazole-3-carboxylate has a molecular weight of 192.22 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethynyl-2,4-dimethylpyrazole-3-carboxylate is sourced from PubChem (CID 155574912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).