ethyl 5-(2,4-dichlorophenyl)-1-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazole-3-carboxylate

C25H20Cl2N4O3 — CID 46084884

IUPACethyl 5-(2,4-dichlorophenyl)-1-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2Cl)n(-c2ccc(C(=O)NCc3ccccn3)cc2)n1
InChIInChI=1S/C25H20Cl2N4O3/c1-2-34-25(33)22-14-23(20-11-8-17(26)13-21(20)27)31(30-22)19-9-6-16(7-10-19)24(32)29-15-18-5-3-4-12-28-18/h3-14H,2,15H2,1H3,(H,29,32)
InChIKeyUQCYTJJYMHPDFI-UHFFFAOYSA-N
MW495.37 g/mol
LogP5.35
Rot. Bonds7

About ethyl 5-(2,4-dichlorophenyl)-1-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazole-3-carboxylate

ethyl 5-(2,4-dichlorophenyl)-1-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazole-3-carboxylate (PubChem CID 46084884) has the molecular formula C25H20Cl2N4O3 and a molecular weight of 495.37 g/mol. Its IUPAC name is ethyl 5-(2,4-dichlorophenyl)-1-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,4-dichlorophenyl)-1-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazole-3-carboxylate
PubChem CID46084884
Molecular FormulaC25H20Cl2N4O3
Molecular Weight495.37 g/mol
Exact Mass494.09
IUPAC Nameethyl 5-(2,4-dichlorophenyl)-1-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2Cl)n(-c2ccc(C(=O)NCc3ccccn3)cc2)n1
InChIInChI=1S/C25H20Cl2N4O3/c1-2-34-25(33)22-14-23(20-11-8-17(26)13-21(20)27)31(30-22)19-9-6-16(7-10-19)24(32)29-15-18-5-3-4-12-28-18/h3-14H,2,15H2,1H3,(H,29,32)
InChIKeyUQCYTJJYMHPDFI-UHFFFAOYSA-N
XLogP5.35
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.37
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-(2,4-dichlorophenyl)-1-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-(2,4-dichlorophenyl)-1-[4-[[(2S)-4-methylpentan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
CID 92772738
ethyl 5-(2,4-dichlorophenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate
CID 46082337
ethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46083143
4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]benzoic acid;4-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-N-(pyridin-2-ylmethyl)benzamide
CID 160694282
5-(2,4-dichlorophenyl)-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 1093842
ethyl 1-[4-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-5-(4-ethylphenyl)pyrazole-3-carboxylate
CID 46091234
methyl 4-(pyridin-2-ylmethylcarbamoyl)benzoate
CID 9414602
1-(3-chlorophenyl)-5-(furan-2-yl)-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
CID 25333179
4-[3-methyl-5-(propanoylamino)pyrazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide;oxalic acid
CID 163327768
ethyl 5-chloro-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 139926661
1-(4-chlorophenyl)-5-methyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 78885968
ethyl 4-[4-(pyridin-2-ylmethylcarbamoyl)benzoyl]piperazine-1-carboxylate
CID 109047539

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,4-dichlorophenyl)-1-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(2,4-dichlorophenyl)-1-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazole-3-carboxylate (CID 46084884) is ethyl 5-(2,4-dichlorophenyl)-1-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2,4-dichlorophenyl)-1-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2,4-dichlorophenyl)-1-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)cc2Cl)n(-c2ccc(C(=O)NCc3ccccn3)cc2)n1.
What is the InChIKey of ethyl 5-(2,4-dichlorophenyl)-1-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazole-3-carboxylate?
The InChIKey is UQCYTJJYMHPDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O3/c1-2-34-25(33)22-14-23(20-11-8-17(26)13-21(20)27)31(30-22)19-9-6-16(7-10-19)24(32)29-15-18-5-3-4-12-28-18/h3-14H,2,15H2,1H3,(H,29,32).
What are the key properties of ethyl 5-(2,4-dichlorophenyl)-1-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazole-3-carboxylate?
ethyl 5-(2,4-dichlorophenyl)-1-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazole-3-carboxylate has a molecular weight of 495.37 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,4-dichlorophenyl)-1-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46084884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).