ethyl 5-carbonochloridoyl-1-methylpyrazole-3-carboxylate

C8H9ClN2O3 — CID 50896449

IUPACethyl 5-carbonochloridoyl-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Cl)n(C)n1
InChIInChI=1S/C8H9ClN2O3/c1-3-14-8(13)5-4-6(7(9)12)11(2)10-5/h4H,3H2,1-2H3
InChIKeyHWCYYHUYDPBNFO-UHFFFAOYSA-N
MW216.62 g/mol
LogP0.98
Rot. Bonds3

About ethyl 5-carbonochloridoyl-1-methylpyrazole-3-carboxylate

ethyl 5-carbonochloridoyl-1-methylpyrazole-3-carboxylate (PubChem CID 50896449) has the molecular formula C8H9ClN2O3 and a molecular weight of 216.62 g/mol. Its IUPAC name is ethyl 5-carbonochloridoyl-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbonochloridoyl-1-methylpyrazole-3-carboxylate
PubChem CID50896449
Molecular FormulaC8H9ClN2O3
Molecular Weight216.62 g/mol
Exact Mass216.03
IUPAC Nameethyl 5-carbonochloridoyl-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Cl)n(C)n1
InChIInChI=1S/C8H9ClN2O3/c1-3-14-8(13)5-4-6(7(9)12)11(2)10-5/h4H,3H2,1-2H3
InChIKeyHWCYYHUYDPBNFO-UHFFFAOYSA-N
XLogP0.98
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbonochloridoyl-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-carbonochloridoyl-1-methylpyrazole-3-carboxylate (CID 50896449) is ethyl 5-carbonochloridoyl-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-carbonochloridoyl-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-carbonochloridoyl-1-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C(=O)Cl)n(C)n1.
What is the InChIKey of ethyl 5-carbonochloridoyl-1-methylpyrazole-3-carboxylate?
The InChIKey is HWCYYHUYDPBNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3/c1-3-14-8(13)5-4-6(7(9)12)11(2)10-5/h4H,3H2,1-2H3.
What are the key properties of ethyl 5-carbonochloridoyl-1-methylpyrazole-3-carboxylate?
ethyl 5-carbonochloridoyl-1-methylpyrazole-3-carboxylate has a molecular weight of 216.62 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbonochloridoyl-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 50896449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).