methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate

C21H22N4O3S — CID 72700741

IUPACmethyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2ccccc2N)cnn1CCc1ccccc1
InChIInChI=1S/C21H22N4O3S/c1-28-21(27)20-17(13-23-25(20)12-11-15-7-3-2-4-8-15)24-19(26)14-29-18-10-6-5-9-16(18)22/h2-10,13H,11-12,14,22H2,1H3,(H,24,26)
InChIKeyHSKLXDAZAYTDCU-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.23
Rot. Bonds8

About methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate

methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate (PubChem CID 72700741) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate
PubChem CID72700741
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Namemethyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2ccccc2N)cnn1CCc1ccccc1
InChIInChI=1S/C21H22N4O3S/c1-28-21(27)20-17(13-23-25(20)12-11-15-7-3-2-4-8-15)24-19(26)14-29-18-10-6-5-9-16(18)22/h2-10,13H,11-12,14,22H2,1H3,(H,24,26)
InChIKeyHSKLXDAZAYTDCU-UHFFFAOYSA-N
XLogP3.23
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate
CID 25009545
Methyl 1-(2-phenylethyl)-4-(3-phenylpropanamido)-1H-pyrazole-3-carboxylate
CID 25009729
Methyl 4-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate
CID 73347673
Methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate
CID 73352269
4-[[2-[(4-Bromophenyl)thio]acetyl]amino]-1-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid
CID 25009726
[2-[2-(Cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2571013
methyl 3-(1-ethyl-1H-pyrazole-5-carboxamido)-5-phenylthiophene-2-carboxylate
CID 42111276
methyl 4-(4-fluorobenzamido)-1-methyl-1H-pyrazole-5-carboxylate
CID 19342323
Methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate
CID 25009202
4-[[2-(4-Fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylic acid
CID 141201998
4-[[2-(4-Fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylic acid
CID 172707365
Methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate
CID 172824430

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate (CID 72700741) is methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate is COC(=O)c1c(NC(=O)CSc2ccccc2N)cnn1CCc1ccccc1.
What is the InChIKey of methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate?
The InChIKey is HSKLXDAZAYTDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-28-21(27)20-17(13-23-25(20)12-11-15-7-3-2-4-8-15)24-19(26)14-29-18-10-6-5-9-16(18)22/h2-10,13H,11-12,14,22H2,1H3,(H,24,26).
What are the key properties of methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate?
methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 72700741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).