methyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoate

C23H18BrN3O4S — CID 142738655

IUPACmethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)s2)c1
InChIInChI=1S/C23H18BrN3O4S/c1-30-18-9-8-14(23(29)31-2)12-17(18)25-22(28)16-13-27(15-6-4-3-5-7-15)26-21(16)19-10-11-20(24)32-19/h3-13H,1-2H3,(H,25,28)
InChIKeyKXFIHIGSSJDFMJ-UHFFFAOYSA-N
MW512.39 g/mol
LogP5.41
Rot. Bonds6

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

methyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoate (PubChem CID 142738655) has the molecular formula C23H18BrN3O4S and a molecular weight of 512.39 g/mol. Its IUPAC name is methyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoate
PubChem CID142738655
Molecular FormulaC23H18BrN3O4S
Molecular Weight512.39 g/mol
Exact Mass511.02
IUPAC Namemethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)s2)c1
InChIInChI=1S/C23H18BrN3O4S/c1-30-18-9-8-14(23(29)31-2)12-17(18)25-22(28)16-13-27(15-6-4-3-5-7-15)26-21(16)19-10-11-20(24)32-19/h3-13H,1-2H3,(H,25,28)
InChIKeyKXFIHIGSSJDFMJ-UHFFFAOYSA-N
XLogP5.41
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.39
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S)-2-[[3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoyl]amino]-3-methylpentanoic acid
CID 130296828
ethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
CID 142738790
N-(2-methoxy-5-methylphenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 7778291
3-(5-bromothiophen-2-yl)-N-(3-phenoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 142738692
N-(5-acetamido-2-methoxyphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 42282110
3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzenesulfonic acid
CID 142738881
methyl 4-chloro-3-[[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
CID 55338476
3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-fluorobenzoic acid
CID 142738851
methyl 3-methyl-4-[[3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
CID 55538260
N-(5-chloro-2,4-dimethoxyphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 26210602
3-[[3-(5-methylthiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 142738645
N'-(3-methoxy-4-propan-2-yloxybenzoyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carbohydrazide
CID 46663736

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoate (CID 142738655) is methyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Br)s2)c1.
What is the InChIKey of methyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoate?
The InChIKey is KXFIHIGSSJDFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O4S/c1-30-18-9-8-14(23(29)31-2)12-17(18)25-22(28)16-13-27(15-6-4-3-5-7-15)26-21(16)19-10-11-20(24)32-19/h3-13H,1-2H3,(H,25,28).
What are the key properties of methyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoate?
methyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoate has a molecular weight of 512.39 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoate is sourced from PubChem (CID 142738655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).