ethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate

C24H26ClN3O3 — CID 46083143

IUPACethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(C(=O)NCCC(C)C)cc2)n1
InChIInChI=1S/C24H26ClN3O3/c1-4-31-24(30)21-15-22(17-5-9-19(25)10-6-17)28(27-21)20-11-7-18(8-12-20)23(29)26-14-13-16(2)3/h5-12,15-16H,4,13-14H2,1-3H3,(H,26,29)
InChIKeyBXNBUIWYBOUEQL-UHFFFAOYSA-N
MW439.94 g/mol
LogP5.15
Rot. Bonds8

About ethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate

ethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate (PubChem CID 46083143) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate
PubChem CID46083143
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Nameethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(C(=O)NCCC(C)C)cc2)n1
InChIInChI=1S/C24H26ClN3O3/c1-4-31-24(30)21-15-22(17-5-9-19(25)10-6-17)28(27-21)20-11-7-18(8-12-20)23(29)26-14-13-16(2)3/h5-12,15-16H,4,13-14H2,1-3H3,(H,26,29)
InChIKeyBXNBUIWYBOUEQL-UHFFFAOYSA-N
XLogP5.15
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.94
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(3,4-dimethylphenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate
CID 46090711
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-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate
CID 46091224
ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 158834534
ethyl 1-[4-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-5-(4-ethylphenyl)pyrazole-3-carboxylate
CID 46091234
ethyl 5-(3,4-dimethylphenyl)-1-[4-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]pyrazole-3-carboxylate
CID 92820206
ethyl 5-butan-2-yl-1-[4-(3,3-diphenylpropylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46082780
ethyl 5-(2,4-dichlorophenyl)-1-[4-[methyl(2-methylpropyl)carbamoyl]phenyl]pyrazole-3-carboxylate
CID 46082337
ethyl 1-[4-[[(2S)-3-methylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 93013460
ethyl 5-chloro-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 139926661
ethyl 1-[4-[[(2S)-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-5-naphthalen-2-ylpyrazole-3-carboxylate
CID 92820089
ethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46082509

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate (CID 46083143) is ethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(C(=O)NCCC(C)C)cc2)n1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate?
The InChIKey is BXNBUIWYBOUEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-4-31-24(30)21-15-22(17-5-9-19(25)10-6-17)28(27-21)20-11-7-18(8-12-20)23(29)26-14-13-16(2)3/h5-12,15-16H,4,13-14H2,1-3H3,(H,26,29).
What are the key properties of ethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate?
ethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate has a molecular weight of 439.94 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46083143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).