ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate

C13H14ClN3O2 — CID 129078739

IUPACethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(C)c2ccc(Cl)nc2)c1
InChIInChI=1S/C13H14ClN3O2/c1-3-19-13(18)11-7-16-17(8-11)9(2)10-4-5-12(14)15-6-10/h4-9H,3H2,1-2H3
InChIKeyUYZFHZFCIOYIDB-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.72
Rot. Bonds4

About ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate

ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate (PubChem CID 129078739) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate
PubChem CID129078739
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Nameethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(C)c2ccc(Cl)nc2)c1
InChIInChI=1S/C13H14ClN3O2/c1-3-19-13(18)11-7-16-17(8-11)9(2)10-4-5-12(14)15-6-10/h4-9H,3H2,1-2H3
InChIKeyUYZFHZFCIOYIDB-UHFFFAOYSA-N
XLogP2.72
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate (CID 129078739) is ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(C)c2ccc(Cl)nc2)c1.
What is the InChIKey of ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate?
The InChIKey is UYZFHZFCIOYIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-3-19-13(18)11-7-16-17(8-11)9(2)10-4-5-12(14)15-6-10/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate?
ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate has a molecular weight of 279.73 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 129078739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).