ethyl 1-(2-chloro-4-pyridinyl)pyrazole-4-carboxylate

C11H10ClN3O2 — CID 81499011

IUPACethyl 1-(2-chloro-4-pyridinyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccnc(Cl)c2)c1
InChIInChI=1S/C11H10ClN3O2/c1-2-17-11(16)8-6-14-15(7-8)9-3-4-13-10(12)5-9/h3-7H,2H2,1H3
InChIKeyPRCZLDFWJXTNEX-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.10
Rot. Bonds3

About ethyl 1-(2-chloro-4-pyridinyl)pyrazole-4-carboxylate

ethyl 1-(2-chloro-4-pyridinyl)pyrazole-4-carboxylate (PubChem CID 81499011) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is ethyl 1-(2-chloro-4-pyridinyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloro-4-pyridinyl)pyrazole-4-carboxylate
PubChem CID81499011
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Nameethyl 1-(2-chloro-4-pyridinyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccnc(Cl)c2)c1
InChIInChI=1S/C11H10ClN3O2/c1-2-17-11(16)8-6-14-15(7-8)9-3-4-13-10(12)5-9/h3-7H,2H2,1H3
InChIKeyPRCZLDFWJXTNEX-UHFFFAOYSA-N
XLogP2.10
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.10
H-Bond Donors ≤ 50
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 1-(2-chloro-4-pyridinyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-chloro-4-pyridinyl)pyrazole-4-carboxylate (CID 81499011) is ethyl 1-(2-chloro-4-pyridinyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloro-4-pyridinyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-chloro-4-pyridinyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccnc(Cl)c2)c1.
What is the InChIKey of ethyl 1-(2-chloro-4-pyridinyl)pyrazole-4-carboxylate?
The InChIKey is PRCZLDFWJXTNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-2-17-11(16)8-6-14-15(7-8)9-3-4-13-10(12)5-9/h3-7H,2H2,1H3.
What are the key properties of ethyl 1-(2-chloro-4-pyridinyl)pyrazole-4-carboxylate?
ethyl 1-(2-chloro-4-pyridinyl)pyrazole-4-carboxylate has a molecular weight of 251.67 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloro-4-pyridinyl)pyrazole-4-carboxylate is sourced from PubChem (CID 81499011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).