carbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate

C9H12N2O4 — CID 160757130

IUPACcarbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(C)n1.O=C=O
InChIInChI=1S/C8H12N2O2.CO2/c1-4-12-8(11)7-5-6(2)10(3)9-7;2-1-3/h5H,4H2,1-3H3;
InChIKeyRXORYKZCPNVKMA-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.32
Rot. Bonds2

About carbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate

carbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate (PubChem CID 160757130) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is carbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namecarbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate
PubChem CID160757130
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Namecarbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(C)n1.O=C=O
InChIInChI=1S/C8H12N2O2.CO2/c1-4-12-8(11)7-5-6(2)10(3)9-7;2-1-3/h5H,4H2,1-3H3;
InChIKeyRXORYKZCPNVKMA-UHFFFAOYSA-N
XLogP0.32
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate?
The IUPAC name of carbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate (CID 160757130) is carbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate.
What is the SMILES notation for carbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate?
The canonical SMILES for carbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate is CCOC(=O)c1cc(C)n(C)n1.O=C=O.
What is the InChIKey of carbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate?
The InChIKey is RXORYKZCPNVKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.CO2/c1-4-12-8(11)7-5-6(2)10(3)9-7;2-1-3/h5H,4H2,1-3H3;.
What are the key properties of carbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate?
carbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate has a molecular weight of 212.20 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate is sourced from PubChem (CID 160757130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).