methyl 4-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate

C27H24BrN3O3S — CID 154433505

IUPACmethyl 4-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C(C)c2ccccc2)cc1NC(=O)C(Sc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C27H24BrN3O3S/c1-18(19-9-5-3-6-10-19)31-17-23(24(30-31)27(33)34-2)29-26(32)25(20-11-7-4-8-12-20)35-22-15-13-21(28)14-16-22/h3-18,25H,1-2H3,(H,29,32)
InChIKeyZSWGXRRYRNDEIU-UHFFFAOYSA-N
MW550.48 g/mol
LogP6.51
Rot. Bonds8

About methyl 4-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate

methyl 4-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate (PubChem CID 154433505) has the molecular formula C27H24BrN3O3S and a molecular weight of 550.48 g/mol. Its IUPAC name is methyl 4-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate
PubChem CID154433505
Molecular FormulaC27H24BrN3O3S
Molecular Weight550.48 g/mol
Exact Mass549.07
IUPAC Namemethyl 4-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C(C)c2ccccc2)cc1NC(=O)C(Sc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C27H24BrN3O3S/c1-18(19-9-5-3-6-10-19)31-17-23(24(30-31)27(33)34-2)29-26(32)25(20-11-7-4-8-12-20)35-22-15-13-21(28)14-16-22/h3-18,25H,1-2H3,(H,29,32)
InChIKeyZSWGXRRYRNDEIU-UHFFFAOYSA-N
XLogP6.51
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.48
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(2-bromoacetyl)amino]-1-(1-phenylethyl)pyrazole-3-carboxylate
CID 154156832
methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate
CID 154433499
methyl 3-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-benzofuran-2-carboxylate
CID 25261663
dimethyl 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzene-1,3-dicarboxylate
CID 2862583
N-(4-bromophenyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 21168358
(2R)-2-(4-bromophenyl)sulfanyl-N-(methylcarbamoyl)-2-phenylacetamide
CID 2675016
N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21169445
N-(2-chlorophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2904145
N-(2-hydroxyphenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 42918814
(E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786175
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(4-bromophenyl)-2-phenylacetamide
CID 21169748
(2R)-N-(4,6-dimethylpyrimidin-2-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 40554986

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate (CID 154433505) is methyl 4-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate is COC(=O)c1nn(C(C)c2ccccc2)cc1NC(=O)C(Sc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of methyl 4-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate?
The InChIKey is ZSWGXRRYRNDEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN3O3S/c1-18(19-9-5-3-6-10-19)31-17-23(24(30-31)27(33)34-2)29-26(32)25(20-11-7-4-8-12-20)35-22-15-13-21(28)14-16-22/h3-18,25H,1-2H3,(H,29,32).
What are the key properties of methyl 4-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate?
methyl 4-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate has a molecular weight of 550.48 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 154433505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).