methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate

C21H22N4O3S — CID 25009200

IUPACmethyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCc2ccccc2)cc1NC(=O)CSc1ccccc1N
InChIInChI=1S/C21H22N4O3S/c1-28-21(27)20-17(13-25(24-20)12-11-15-7-3-2-4-8-15)23-19(26)14-29-18-10-6-5-9-16(18)22/h2-10,13H,11-12,14,22H2,1H3,(H,23,26)
InChIKeyJPMNWSJIXXIQPV-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.23
Rot. Bonds8

About methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate

methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate (PubChem CID 25009200) 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-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate
PubChem CID25009200
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Namemethyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCc2ccccc2)cc1NC(=O)CSc1ccccc1N
InChIInChI=1S/C21H22N4O3S/c1-28-21(27)20-17(13-25(24-20)12-11-15-7-3-2-4-8-15)23-19(26)14-29-18-10-6-5-9-16(18)22/h2-10,13H,11-12,14,22H2,1H3,(H,23,26)
InChIKeyJPMNWSJIXXIQPV-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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate (CID 25009200) is methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate is COC(=O)c1nn(CCc2ccccc2)cc1NC(=O)CSc1ccccc1N.
What is the InChIKey of methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate?
The InChIKey is JPMNWSJIXXIQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-28-21(27)20-17(13-25(24-20)12-11-15-7-3-2-4-8-15)23-19(26)14-29-18-10-6-5-9-16(18)22/h2-10,13H,11-12,14,22H2,1H3,(H,23,26).
What are the key properties of methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate?
methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-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-3-carboxylate is sourced from PubChem (CID 25009200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).