4-chloropyridine;ethyl 1-phenylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate

C23H24ClN5O4 — CID 158653650

IUPAC4-chloropyridine;ethyl 1-phenylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1.CCOC(=O)c1cnn(-c2ccccc2)c1.Clc1ccncc1
InChIInChI=1S/C12H12N2O2.C6H8N2O2.C5H4ClN/c1-2-16-12(15)10-8-13-14(9-10)11-6-4-3-5-7-11;1-2-10-6(9)5-3-7-8-4-5;6-5-1-3-7-4-2-5/h3-9H,2H2,1H3;3-4H,2H2,1H3,(H,7,8);1-4H
InChIKeyIBVZPMIHRGTEOA-UHFFFAOYSA-N
MW469.93 g/mol
LogP4.37
Rot. Bonds5

About 4-chloropyridine;ethyl 1-phenylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate

4-chloropyridine;ethyl 1-phenylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate (PubChem CID 158653650) has the molecular formula C23H24ClN5O4 and a molecular weight of 469.93 g/mol. Its IUPAC name is 4-chloropyridine;ethyl 1-phenylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name4-chloropyridine;ethyl 1-phenylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate
PubChem CID158653650
Molecular FormulaC23H24ClN5O4
Molecular Weight469.93 g/mol
Exact Mass469.15
IUPAC Name4-chloropyridine;ethyl 1-phenylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1.CCOC(=O)c1cnn(-c2ccccc2)c1.Clc1ccncc1
InChIInChI=1S/C12H12N2O2.C6H8N2O2.C5H4ClN/c1-2-16-12(15)10-8-13-14(9-10)11-6-4-3-5-7-11;1-2-10-6(9)5-3-7-8-4-5;6-5-1-3-7-4-2-5/h3-9H,2H2,1H3;3-4H,2H2,1H3,(H,7,8);1-4H
InChIKeyIBVZPMIHRGTEOA-UHFFFAOYSA-N
XLogP4.37
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-chloropyridine;ethyl 1-phenylpyrazole-4-carboxylate;ethyl 1H-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

Related Compounds

ethyl5-chloro-1-(pyridin-4-yl)-1H-pyrazole-4-carboxylate
CID 19839464
(3-Chlorophenyl)hydrazine;ethyl 1-(3-chlorophenyl)pyrazole-4-carboxylate;hydrochloride
CID 69540099
ethyl 1-(2-chloropyridin-4-yl)-1H-pyrazole-4-carboxylate
CID 81499011
Ethyl 1-[6-chloro-4-(propan-2-ylamino)-3-pyridinyl]pyrazole-4-carboxylate
CID 124158996
methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate;methyl 5-methyl-1H-pyrazole-4-carboxylate
CID 157448712
2-Chloro-5-(1-chloroethyl)pyridine;ethyl 1-[1-(6-chloro-3-pyridinyl)ethyl]pyrazole-4-carboxylate
CID 158309531
Lithium;5-chloro-1-phenylpyrazole-4-carboxylic acid;ethyl 5-chloro-1-phenylpyrazole-4-carboxylate;hydroxide
CID 158444999
methyl 1-(3-chlorophenyl)-3-methylpyrazole-4-carboxylate;methyl 5-methyl-1H-pyrazole-4-carboxylate
CID 159393606
4-chloropyrimidine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-2-ylpyrazole-4-carboxylate
CID 160377105
3-bromopyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-3-ylpyrazole-4-carboxylate
CID 160828524
4-chloropyridine;ethyl 1H-pyrazole-4-carboxylate;ethyl 1-pyridin-4-ylpyrazole-4-carboxylate
CID 162010450
methyl 1-(2-chlorophenyl)-3-methylpyrazole-4-carboxylate;methyl 5-methyl-1H-pyrazole-4-carboxylate
CID 162175603

Frequently Asked Questions

What is the IUPAC name of 4-chloropyridine;ethyl 1-phenylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate?
The IUPAC name of 4-chloropyridine;ethyl 1-phenylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate (CID 158653650) is 4-chloropyridine;ethyl 1-phenylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate.
What is the SMILES notation for 4-chloropyridine;ethyl 1-phenylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate?
The canonical SMILES for 4-chloropyridine;ethyl 1-phenylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1.CCOC(=O)c1cnn(-c2ccccc2)c1.Clc1ccncc1.
What is the InChIKey of 4-chloropyridine;ethyl 1-phenylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate?
The InChIKey is IBVZPMIHRGTEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.C6H8N2O2.C5H4ClN/c1-2-16-12(15)10-8-13-14(9-10)11-6-4-3-5-7-11;1-2-10-6(9)5-3-7-8-4-5;6-5-1-3-7-4-2-5/h3-9H,2H2,1H3;3-4H,2H2,1H3,(H,7,8);1-4H.
What are the key properties of 4-chloropyridine;ethyl 1-phenylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate?
4-chloropyridine;ethyl 1-phenylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate has a molecular weight of 469.93 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloropyridine;ethyl 1-phenylpyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate is sourced from PubChem (CID 158653650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).