ethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate

C23H18BrN3O3S — CID 142738790

IUPACethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)s2)c1
InChIInChI=1S/C23H18BrN3O3S/c1-2-30-23(29)15-7-6-8-16(13-15)25-22(28)18-14-27(17-9-4-3-5-10-17)26-21(18)19-11-12-20(24)31-19/h3-14H,2H2,1H3,(H,25,28)
InChIKeyLJIUTHQAXJJBJW-UHFFFAOYSA-N
MW496.39 g/mol
LogP5.79
Rot. Bonds6

About ethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate

ethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate (PubChem CID 142738790) has the molecular formula C23H18BrN3O3S and a molecular weight of 496.39 g/mol. Its IUPAC name is ethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
PubChem CID142738790
Molecular FormulaC23H18BrN3O3S
Molecular Weight496.39 g/mol
Exact Mass495.03
IUPAC Nameethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)s2)c1
InChIInChI=1S/C23H18BrN3O3S/c1-2-30-23(29)15-7-6-8-16(13-15)25-22(28)18-14-27(17-9-4-3-5-10-17)26-21(18)19-11-12-20(24)31-19/h3-14H,2H2,1H3,(H,25,28)
InChIKeyLJIUTHQAXJJBJW-UHFFFAOYSA-N
XLogP5.79
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.39
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-bromothiophen-2-yl)-N-(3-phenoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 142738692
3-[[3-(5-methylthiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 142738645
3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzenesulfonic acid
CID 142738881
methyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoate
CID 142738655
ethyl 4-[(1,3-diphenylpyrazole-4-carbonyl)amino]benzoate
CID 1355724
3-[[3-(1-benzothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 142738787
ethyl 4-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
CID 1340433
N-(3-acetamidophenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282160
(2S,3S)-2-[[3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoyl]amino]-3-methylpentanoic acid
CID 130296828
N-(4-carbamoyl-3-methylphenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 56518325
3-[[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 1287980
ethyl 4-[[2-(5-bromothiophen-2-yl)quinoline-4-carbonyl]amino]benzoate
CID 22427756

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate (CID 142738790) is ethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)s2)c1.
What is the InChIKey of ethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate?
The InChIKey is LJIUTHQAXJJBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O3S/c1-2-30-23(29)15-7-6-8-16(13-15)25-22(28)18-14-27(17-9-4-3-5-10-17)26-21(18)19-11-12-20(24)31-19/h3-14H,2H2,1H3,(H,25,28).
What are the key properties of ethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate?
ethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate has a molecular weight of 496.39 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 142738790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).