3-(5-bromothiophen-2-yl)-N-(3-phenoxyphenyl)-1-phenylpyrazole-4-carboxamide

C26H18BrN3O2S — CID 142738692

IUPAC3-(5-bromothiophen-2-yl)-N-(3-phenoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1cccc(Oc2ccccc2)c1)c1cn(-c2ccccc2)nc1-c1ccc(Br)s1
InChIInChI=1S/C26H18BrN3O2S/c27-24-15-14-23(33-24)25-22(17-30(29-25)19-9-3-1-4-10-19)26(31)28-18-8-7-13-21(16-18)32-20-11-5-2-6-12-20/h1-17H,(H,28,31)
InChIKeyZGOSTRHEVOCKMC-UHFFFAOYSA-N
MW516.42 g/mol
LogP7.41
Rot. Bonds6

About 3-(5-bromothiophen-2-yl)-N-(3-phenoxyphenyl)-1-phenylpyrazole-4-carboxamide

3-(5-bromothiophen-2-yl)-N-(3-phenoxyphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 142738692) has the molecular formula C26H18BrN3O2S and a molecular weight of 516.42 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-N-(3-phenoxyphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-N-(3-phenoxyphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID142738692
Molecular FormulaC26H18BrN3O2S
Molecular Weight516.42 g/mol
Exact Mass515.03
IUPAC Name3-(5-bromothiophen-2-yl)-N-(3-phenoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1cccc(Oc2ccccc2)c1)c1cn(-c2ccccc2)nc1-c1ccc(Br)s1
InChIInChI=1S/C26H18BrN3O2S/c27-24-15-14-23(33-24)25-22(17-30(29-25)19-9-3-1-4-10-19)26(31)28-18-8-7-13-21(16-18)32-20-11-5-2-6-12-20/h1-17H,(H,28,31)
InChIKeyZGOSTRHEVOCKMC-UHFFFAOYSA-N
XLogP7.41
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.42
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzenesulfonic acid
CID 142738881
ethyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
CID 142738790
3-[[3-(5-methylthiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 142738645
methyl 3-[[3-(5-bromothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-4-methoxybenzoate
CID 142738655
N-(3-acetamidophenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282160
N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 39043396
N-(2-phenoxyphenyl)-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2407481
3-[[3-(1-benzothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 142738787
3-(4-bromophenyl)-N,1-diphenylpyrazole-4-carboxamide
CID 1339749
3-[[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
CID 1287980
1-phenyl-N-pyridin-3-yl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2999058
methyl 3-[3-amino-5-[(1,3-diphenylpyrazole-4-carbonyl)amino]phenoxy]benzoate
CID 156904374

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-N-(3-phenoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(5-bromothiophen-2-yl)-N-(3-phenoxyphenyl)-1-phenylpyrazole-4-carboxamide (CID 142738692) is 3-(5-bromothiophen-2-yl)-N-(3-phenoxyphenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-N-(3-phenoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-N-(3-phenoxyphenyl)-1-phenylpyrazole-4-carboxamide is O=C(Nc1cccc(Oc2ccccc2)c1)c1cn(-c2ccccc2)nc1-c1ccc(Br)s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-N-(3-phenoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is ZGOSTRHEVOCKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrN3O2S/c27-24-15-14-23(33-24)25-22(17-30(29-25)19-9-3-1-4-10-19)26(31)28-18-8-7-13-21(16-18)32-20-11-5-2-6-12-20/h1-17H,(H,28,31).
What are the key properties of 3-(5-bromothiophen-2-yl)-N-(3-phenoxyphenyl)-1-phenylpyrazole-4-carboxamide?
3-(5-bromothiophen-2-yl)-N-(3-phenoxyphenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 516.42 g/mol, XLogP of 7.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-N-(3-phenoxyphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 142738692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).