ethyl 4-bromo-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxylate

C24H26BrN3O5 — CID 46082575

IUPACethyl 4-bromo-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2)c(C)c1Br
InChIInChI=1S/C24H26BrN3O5/c1-5-33-24(30)22-21(25)15(2)28(27-22)18-9-7-17(8-10-18)23(29)26-13-12-16-6-11-19(31-3)20(14-16)32-4/h6-11,14H,5,12-13H2,1-4H3,(H,26,29)
InChIKeyCDESFHHXEVTHBC-UHFFFAOYSA-N
MW516.39 g/mol
LogP4.11
Rot. Bonds9

About ethyl 4-bromo-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxylate

ethyl 4-bromo-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxylate (PubChem CID 46082575) has the molecular formula C24H26BrN3O5 and a molecular weight of 516.39 g/mol. Its IUPAC name is ethyl 4-bromo-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxylate
PubChem CID46082575
Molecular FormulaC24H26BrN3O5
Molecular Weight516.39 g/mol
Exact Mass515.11
IUPAC Nameethyl 4-bromo-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2)c(C)c1Br
InChIInChI=1S/C24H26BrN3O5/c1-5-33-24(30)22-21(25)15(2)28(27-22)18-9-7-17(8-10-18)23(29)26-13-12-16-6-11-19(31-3)20(14-16)32-4/h6-11,14H,5,12-13H2,1-4H3,(H,26,29)
InChIKeyCDESFHHXEVTHBC-UHFFFAOYSA-N
XLogP4.11
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.39
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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ethyl 5-[(2S)-butan-2-yl]-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]pyrazole-3-carboxylate
CID 92770915
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ethyl 1-[4-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-bromo-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxylate (CID 46082575) is ethyl 4-bromo-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-bromo-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-bromo-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2)c(C)c1Br.
What is the InChIKey of ethyl 4-bromo-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is CDESFHHXEVTHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O5/c1-5-33-24(30)22-21(25)15(2)28(27-22)18-9-7-17(8-10-18)23(29)26-13-12-16-6-11-19(31-3)20(14-16)32-4/h6-11,14H,5,12-13H2,1-4H3,(H,26,29).
What are the key properties of ethyl 4-bromo-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxylate?
ethyl 4-bromo-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 516.39 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 46082575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).