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

C8H9ClN2O3 — CID 25247402

IUPACethyl 3-carbonochloridoyl-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Cl)nn1C
InChIInChI=1S/C8H9ClN2O3/c1-3-14-8(13)6-4-5(7(9)12)10-11(6)2/h4H,3H2,1-2H3
InChIKeyUWZYSHUOQCSFTN-UHFFFAOYSA-N
MW216.62 g/mol
LogP0.98
Rot. Bonds3

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

ethyl 3-carbonochloridoyl-1-methylpyrazole-5-carboxylate (PubChem CID 25247402) has the molecular formula C8H9ClN2O3 and a molecular weight of 216.62 g/mol. Its IUPAC name is ethyl 3-carbonochloridoyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-carbonochloridoyl-1-methylpyrazole-5-carboxylate
PubChem CID25247402
Molecular FormulaC8H9ClN2O3
Molecular Weight216.62 g/mol
Exact Mass216.03
IUPAC Nameethyl 3-carbonochloridoyl-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Cl)nn1C
InChIInChI=1S/C8H9ClN2O3/c1-3-14-8(13)6-4-5(7(9)12)10-11(6)2/h4H,3H2,1-2H3
InChIKeyUWZYSHUOQCSFTN-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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Related Compounds

5-Ethyl 1-methyl-1H-pyrazole-3,5-dicarboxylate
CID 671237
Ethyl 4-chloro-1,5-dimethyl-1H-pyrazole-3-carboxylate
CID 1229863
1,3-Dimethyl-5-ethoxycarbonylpyrazole
CID 138576
1,5-Dimethyl-3-ethoxycarbonylpyrazole
CID 138577
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-tert-butyl-5-methylpyrazole-3-carboxylate
CID 52921547
Diethyl 1-methyl-1H-pyrazole-3,5-dicarboxylate
CID 517746
ethyl 4H,6H,7H-pyrazolo(3,2-c)(1,4)oxazine-2-carboxylate
CID 11845785
1-Methyl-1H-pyrazole-3,5-dicarboxylic acid dimethyl ester
CID 12563617
methyl 1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylate
CID 83387443
3-(ethoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 842590
methyl 1,5-dimethyl-1H-pyrazole-3-carboxylate
CID 2755339
Ethyl 1-isopropyl-5-methyl-1H-pyrazole-3-carboxylate
CID 23005696

Frequently Asked Questions

What is the IUPAC name of ethyl 3-carbonochloridoyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-carbonochloridoyl-1-methylpyrazole-5-carboxylate (CID 25247402) is ethyl 3-carbonochloridoyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-carbonochloridoyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-carbonochloridoyl-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(=O)Cl)nn1C.
What is the InChIKey of ethyl 3-carbonochloridoyl-1-methylpyrazole-5-carboxylate?
The InChIKey is UWZYSHUOQCSFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3/c1-3-14-8(13)6-4-5(7(9)12)10-11(6)2/h4H,3H2,1-2H3.
What are the key properties of ethyl 3-carbonochloridoyl-1-methylpyrazole-5-carboxylate?
ethyl 3-carbonochloridoyl-1-methylpyrazole-5-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 3-carbonochloridoyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 25247402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).