ethyl 2-(2-chloro-3-pyridinyl)-3-oxo-1H-pyrazole-5-carboxylate

C11H10ClN3O3 — CID 86631717

IUPACethyl 2-(2-chloro-3-pyridinyl)-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(-c2cccnc2Cl)[nH]1
InChIInChI=1S/C11H10ClN3O3/c1-2-18-11(17)7-6-9(16)15(14-7)8-4-3-5-13-10(8)12/h3-6,14H,2H2,1H3
InChIKeyLLHMPTROQCCRDR-UHFFFAOYSA-N
MW267.67 g/mol
LogP1.39
Rot. Bonds3

About ethyl 2-(2-chloro-3-pyridinyl)-3-oxo-1H-pyrazole-5-carboxylate

ethyl 2-(2-chloro-3-pyridinyl)-3-oxo-1H-pyrazole-5-carboxylate (PubChem CID 86631717) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is ethyl 2-(2-chloro-3-pyridinyl)-3-oxo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-3-pyridinyl)-3-oxo-1H-pyrazole-5-carboxylate
PubChem CID86631717
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Nameethyl 2-(2-chloro-3-pyridinyl)-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(=O)n(-c2cccnc2Cl)[nH]1
InChIInChI=1S/C11H10ClN3O3/c1-2-18-11(17)7-6-9(16)15(14-7)8-4-3-5-13-10(8)12/h3-6,14H,2H2,1H3
InChIKeyLLHMPTROQCCRDR-UHFFFAOYSA-N
XLogP1.39
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-3-pyridinyl)-3-oxo-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 2-(2-chloro-3-pyridinyl)-3-oxo-1H-pyrazole-5-carboxylate (CID 86631717) is ethyl 2-(2-chloro-3-pyridinyl)-3-oxo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-chloro-3-pyridinyl)-3-oxo-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2-chloro-3-pyridinyl)-3-oxo-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(=O)n(-c2cccnc2Cl)[nH]1.
What is the InChIKey of ethyl 2-(2-chloro-3-pyridinyl)-3-oxo-1H-pyrazole-5-carboxylate?
The InChIKey is LLHMPTROQCCRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c1-2-18-11(17)7-6-9(16)15(14-7)8-4-3-5-13-10(8)12/h3-6,14H,2H2,1H3.
What are the key properties of ethyl 2-(2-chloro-3-pyridinyl)-3-oxo-1H-pyrazole-5-carboxylate?
ethyl 2-(2-chloro-3-pyridinyl)-3-oxo-1H-pyrazole-5-carboxylate has a molecular weight of 267.67 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-3-pyridinyl)-3-oxo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 86631717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).