ethyl 5-(2,4-dichlorophenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate

C24H25Cl2N3O3 — CID 46082337

IUPACethyl 5-(2,4-dichlorophenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2Cl)n(-c2ccc(C(=O)N(C)CC(C)C)cc2)n1
InChIInChI=1S/C24H25Cl2N3O3/c1-5-32-24(31)21-13-22(19-11-8-17(25)12-20(19)26)29(27-21)18-9-6-16(7-10-18)23(30)28(4)14-15(2)3/h6-13,15H,5,14H2,1-4H3
InChIKeyWYVIEEXLBAKBKW-UHFFFAOYSA-N
MW474.39 g/mol
LogP5.75
Rot. Bonds7

About ethyl 5-(2,4-dichlorophenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate

ethyl 5-(2,4-dichlorophenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate (PubChem CID 46082337) has the molecular formula C24H25Cl2N3O3 and a molecular weight of 474.39 g/mol. Its IUPAC name is ethyl 5-(2,4-dichlorophenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,4-dichlorophenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate
PubChem CID46082337
Molecular FormulaC24H25Cl2N3O3
Molecular Weight474.39 g/mol
Exact Mass473.13
IUPAC Nameethyl 5-(2,4-dichlorophenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2Cl)n(-c2ccc(C(=O)N(C)CC(C)C)cc2)n1
InChIInChI=1S/C24H25Cl2N3O3/c1-5-32-24(31)21-13-22(19-11-8-17(25)12-20(19)26)29(27-21)18-9-6-16(7-10-18)23(30)28(4)14-15(2)3/h6-13,15H,5,14H2,1-4H3
InChIKeyWYVIEEXLBAKBKW-UHFFFAOYSA-N
XLogP5.75
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.39
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-(3,4-dimethylphenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate
CID 46090711
ethyl 5-(2,4-dichlorophenyl)-1-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46084884
ethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46083143
ethyl 5-(4-ethylphenyl)-1-[4-[methyl(propyl)carbamoyl]phenyl]pyrazole-3-carboxylate
CID 46090761
ethyl 5-chloro-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 139926661
ethyl 1-[4-[methyl(prop-2-enyl)carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 46089779
ethyl 5-butan-2-yl-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46082487
ethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46082509
ethyl 1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)imidazole-4-carboxylate
CID 11463589
ethyl 5-propan-2-yl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate
CID 22831913
ethyl 5-(5-chloro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 118562617

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,4-dichlorophenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(2,4-dichlorophenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate (CID 46082337) is ethyl 5-(2,4-dichlorophenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2,4-dichlorophenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2,4-dichlorophenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)cc2Cl)n(-c2ccc(C(=O)N(C)CC(C)C)cc2)n1.
What is the InChIKey of ethyl 5-(2,4-dichlorophenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate?
The InChIKey is WYVIEEXLBAKBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O3/c1-5-32-24(31)21-13-22(19-11-8-17(25)12-20(19)26)29(27-21)18-9-6-16(7-10-18)23(30)28(4)14-15(2)3/h6-13,15H,5,14H2,1-4H3.
What are the key properties of ethyl 5-(2,4-dichlorophenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate?
ethyl 5-(2,4-dichlorophenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate has a molecular weight of 474.39 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,4-dichlorophenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46082337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).