ethyl 4-bromo-5-methyl-1-[4-(4-phenylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate

C24H26BrN3O3 — CID 46082381

IUPACethyl 4-bromo-5-methyl-1-[4-(4-phenylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(=O)NCCCCc3ccccc3)cc2)c(C)c1Br
InChIInChI=1S/C24H26BrN3O3/c1-3-31-24(30)22-21(25)17(2)28(27-22)20-14-12-19(13-15-20)23(29)26-16-8-7-11-18-9-5-4-6-10-18/h4-6,9-10,12-15H,3,7-8,11,16H2,1-2H3,(H,26,29)
InChIKeyLGXPRICOCWZHNA-UHFFFAOYSA-N
MW484.39 g/mol
LogP4.87
Rot. Bonds9

About ethyl 4-bromo-5-methyl-1-[4-(4-phenylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate

ethyl 4-bromo-5-methyl-1-[4-(4-phenylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate (PubChem CID 46082381) has the molecular formula C24H26BrN3O3 and a molecular weight of 484.39 g/mol. Its IUPAC name is ethyl 4-bromo-5-methyl-1-[4-(4-phenylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-5-methyl-1-[4-(4-phenylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate
PubChem CID46082381
Molecular FormulaC24H26BrN3O3
Molecular Weight484.39 g/mol
Exact Mass483.12
IUPAC Nameethyl 4-bromo-5-methyl-1-[4-(4-phenylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(=O)NCCCCc3ccccc3)cc2)c(C)c1Br
InChIInChI=1S/C24H26BrN3O3/c1-3-31-24(30)22-21(25)17(2)28(27-22)20-14-12-19(13-15-20)23(29)26-16-8-7-11-18-9-5-4-6-10-18/h4-6,9-10,12-15H,3,7-8,11,16H2,1-2H3,(H,26,29)
InChIKeyLGXPRICOCWZHNA-UHFFFAOYSA-N
XLogP4.87
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-bromo-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxylate
CID 46082575
ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363360
ethyl N-[2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]amino]ethyl]carbamate
CID 56558959
ethyl 1-[4-(2-benzylsulfanylethylcarbamoyl)phenyl]-3,5-dimethylpyrazole-4-carboxylate
CID 44762409
methyl 4-(3-phenylpropylcarbamoyl)benzoate
CID 27646995
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 33138536
4-chloro-N-(4-phenylbutyl)benzamide
CID 2057490
ethyl 5-methyl-1-[4-[4-(4-phenylpiperazin-1-yl)butylcarbamoyl]phenyl]pyrazole-4-carboxylate
CID 55860992
N-cyclopropyl-1-[4-(3-phenylpropylcarbamoyl)phenyl]-5-propyltriazole-4-carboxamide
CID 68519299
4-ethyl-N-(2-phenylethyl)benzamide
CID 11841446
ethyl 4-bromo-5-(3-chlorophenyl)-1-phenylpyrazole-3-carboxylate
CID 67032370
ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate
CID 43954514

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-5-methyl-1-[4-(4-phenylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-bromo-5-methyl-1-[4-(4-phenylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate (CID 46082381) is ethyl 4-bromo-5-methyl-1-[4-(4-phenylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-bromo-5-methyl-1-[4-(4-phenylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-bromo-5-methyl-1-[4-(4-phenylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C(=O)NCCCCc3ccccc3)cc2)c(C)c1Br.
What is the InChIKey of ethyl 4-bromo-5-methyl-1-[4-(4-phenylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate?
The InChIKey is LGXPRICOCWZHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O3/c1-3-31-24(30)22-21(25)17(2)28(27-22)20-14-12-19(13-15-20)23(29)26-16-8-7-11-18-9-5-4-6-10-18/h4-6,9-10,12-15H,3,7-8,11,16H2,1-2H3,(H,26,29).
What are the key properties of ethyl 4-bromo-5-methyl-1-[4-(4-phenylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate?
ethyl 4-bromo-5-methyl-1-[4-(4-phenylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate has a molecular weight of 484.39 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-5-methyl-1-[4-(4-phenylbutylcarbamoyl)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46082381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).