[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C20H18BrN3O3 — CID 4784623

IUPAC[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C20H18BrN3O3/c1-13-19(14(2)24(23-13)17-9-4-3-5-10-17)20(26)27-12-18(25)22-16-8-6-7-15(21)11-16/h3-11H,12H2,1-2H3,(H,22,25)
InChIKeyCZPWJBZROJLYHV-UHFFFAOYSA-N
MW428.29 g/mol
LogP4.05
Rot. Bonds5

About [2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 4784623) has the molecular formula C20H18BrN3O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID4784623
Molecular FormulaC20H18BrN3O3
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C20H18BrN3O3/c1-13-19(14(2)24(23-13)17-9-4-3-5-10-17)20(26)27-12-18(25)22-16-8-6-7-15(21)11-16/h3-11H,12H2,1-2H3,(H,22,25)
InChIKeyCZPWJBZROJLYHV-UHFFFAOYSA-N
XLogP4.05
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 29316313
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074955
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557086
[2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8575341
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4779985
[2-oxo-2-(propylcarbamoylamino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2667653
[2-(3-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723782
[2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7690917
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8575963
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 31189356
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913301
4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501900

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 4784623) is [2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1cccc(Br)c1.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is CZPWJBZROJLYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3/c1-13-19(14(2)24(23-13)17-9-4-3-5-10-17)20(26)27-12-18(25)22-16-8-6-7-15(21)11-16/h3-11H,12H2,1-2H3,(H,22,25).
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 428.29 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 4784623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).