ethyl 2-chloro-5-(1,5-dihydropyrazol-2-yl)-1,2-dihydropyridine-3-carboxylate

C11H14ClN3O2 — CID 122667555

IUPACethyl 2-chloro-5-(1,5-dihydropyrazol-2-yl)-1,2-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=CC(N2C=CCN2)=CNC1Cl
InChIInChI=1S/C11H14ClN3O2/c1-2-17-11(16)9-6-8(7-13-10(9)12)15-5-3-4-14-15/h3,5-7,10,13-14H,2,4H2,1H3
InChIKeyIIXWQSRYXAWBIP-UHFFFAOYSA-N
MW255.71 g/mol
LogP0.82
Rot. Bonds3

About ethyl 2-chloro-5-(1,5-dihydropyrazol-2-yl)-1,2-dihydropyridine-3-carboxylate

ethyl 2-chloro-5-(1,5-dihydropyrazol-2-yl)-1,2-dihydropyridine-3-carboxylate (PubChem CID 122667555) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.71 g/mol. Its IUPAC name is ethyl 2-chloro-5-(1,5-dihydropyrazol-2-yl)-1,2-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-5-(1,5-dihydropyrazol-2-yl)-1,2-dihydropyridine-3-carboxylate
PubChem CID122667555
Molecular FormulaC11H14ClN3O2
Molecular Weight255.71 g/mol
Exact Mass255.08
IUPAC Nameethyl 2-chloro-5-(1,5-dihydropyrazol-2-yl)-1,2-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=CC(N2C=CCN2)=CNC1Cl
InChIInChI=1S/C11H14ClN3O2/c1-2-17-11(16)9-6-8(7-13-10(9)12)15-5-3-4-14-15/h3,5-7,10,13-14H,2,4H2,1H3
InChIKeyIIXWQSRYXAWBIP-UHFFFAOYSA-N
XLogP0.82
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.71
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze ethyl 2-chloro-5-(1,5-dihydropyrazol-2-yl)-1,2-dihydropyridine-3-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 2-chloro-5-(1,5-dihydropyrazol-2-yl)-1,2-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 2-chloro-5-(1,5-dihydropyrazol-2-yl)-1,2-dihydropyridine-3-carboxylate (CID 122667555) is ethyl 2-chloro-5-(1,5-dihydropyrazol-2-yl)-1,2-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-5-(1,5-dihydropyrazol-2-yl)-1,2-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-5-(1,5-dihydropyrazol-2-yl)-1,2-dihydropyridine-3-carboxylate is CCOC(=O)C1=CC(N2C=CCN2)=CNC1Cl.
What is the InChIKey of ethyl 2-chloro-5-(1,5-dihydropyrazol-2-yl)-1,2-dihydropyridine-3-carboxylate?
The InChIKey is IIXWQSRYXAWBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-2-17-11(16)9-6-8(7-13-10(9)12)15-5-3-4-14-15/h3,5-7,10,13-14H,2,4H2,1H3.
What are the key properties of ethyl 2-chloro-5-(1,5-dihydropyrazol-2-yl)-1,2-dihydropyridine-3-carboxylate?
ethyl 2-chloro-5-(1,5-dihydropyrazol-2-yl)-1,2-dihydropyridine-3-carboxylate has a molecular weight of 255.71 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-(1,5-dihydropyrazol-2-yl)-1,2-dihydropyridine-3-carboxylate is sourced from PubChem (CID 122667555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).