methyl 2-[[4-bromo-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-ethylbenzoate

C21H22BrN3O2 — CID 59286268

IUPACmethyl 2-[[4-bromo-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-ethylbenzoate
SMILESCCc1ccc(Nc2c(Br)c(C)nn2-c2ccccc2C)c(C(=O)OC)c1
InChIInChI=1S/C21H22BrN3O2/c1-5-15-10-11-17(16(12-15)21(26)27-4)23-20-19(22)14(3)24-25(20)18-9-7-6-8-13(18)2/h6-12,23H,5H2,1-4H3
InChIKeyYXFORWQILGICOF-UHFFFAOYSA-N
MW428.33 g/mol
LogP5.34
Rot. Bonds5

About methyl 2-[[4-bromo-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-ethylbenzoate

methyl 2-[[4-bromo-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-ethylbenzoate (PubChem CID 59286268) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is methyl 2-[[4-bromo-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-ethylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[4-bromo-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-ethylbenzoate
PubChem CID59286268
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC Namemethyl 2-[[4-bromo-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-ethylbenzoate
SMILESCCc1ccc(Nc2c(Br)c(C)nn2-c2ccccc2C)c(C(=O)OC)c1
InChIInChI=1S/C21H22BrN3O2/c1-5-15-10-11-17(16(12-15)21(26)27-4)23-20-19(22)14(3)24-25(20)18-9-7-6-8-13(18)2/h6-12,23H,5H2,1-4H3
InChIKeyYXFORWQILGICOF-UHFFFAOYSA-N
XLogP5.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.33
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[4-bromo-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-ethylbenzoate with MolForge

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Related Compounds

Methyl 2-[[2-[1-(4-ethylphenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetyl]amino]benzoate
CID 16026283
2-(5-Anilino-3-methylpyrazol-1-yl)benzoic acid
CID 2381421
2-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]benzoic acid
CID 2727736
methyl 4-((3-methyl-1-phenyl-1H-pyrazol-5-yl)carbamoyl)benzoate
CID 44051569
2-[[3-(1,1,2,2,3,3,3-Heptafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid
CID 101342302
2-{[3-(4-fluorophenyl)-1-(2-methylphenyl)-1H-pyrazol-5-yl]amino}benzoic acid
CID 10045746
2-[[3-Tert-butyl-1-(5-fluoro-2-methylphenyl)pyrazol-5-yl]amino]-6-fluorobenzoic acid
CID 10091461
2-[[3-Tert-butyl-1-(5-fluoro-2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 10429037
2-Fluoro-6-[[3-(4-fluorophenyl)-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 10431386
2-Fluoro-6-[[1-(2-methylphenyl)-3-(4-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 11741755
2-{[3-Tert-butyl-1-(2-methylphenyl)-1h-pyrazol-5-yl]amino}-4-fluorobenzoic acid
CID 58958582
methyl 2-{[3-tert-butyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]amino}-4-fluorobenzoate
CID 58958586

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-bromo-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-ethylbenzoate?
The IUPAC name of methyl 2-[[4-bromo-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-ethylbenzoate (CID 59286268) is methyl 2-[[4-bromo-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-ethylbenzoate.
What is the SMILES notation for methyl 2-[[4-bromo-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-ethylbenzoate?
The canonical SMILES for methyl 2-[[4-bromo-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-ethylbenzoate is CCc1ccc(Nc2c(Br)c(C)nn2-c2ccccc2C)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-[[4-bromo-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-ethylbenzoate?
The InChIKey is YXFORWQILGICOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2/c1-5-15-10-11-17(16(12-15)21(26)27-4)23-20-19(22)14(3)24-25(20)18-9-7-6-8-13(18)2/h6-12,23H,5H2,1-4H3.
What are the key properties of methyl 2-[[4-bromo-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-ethylbenzoate?
methyl 2-[[4-bromo-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-ethylbenzoate has a molecular weight of 428.33 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-bromo-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-ethylbenzoate is sourced from PubChem (CID 59286268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).