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

C21H22N4O3S — CID 154433499

IUPACmethyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C(C)c2ccccc2)cc1NC(=O)CSc1ccccc1N
InChIInChI=1S/C21H22N4O3S/c1-14(15-8-4-3-5-9-15)25-12-17(20(24-25)21(27)28-2)23-19(26)13-29-18-11-7-6-10-16(18)22/h3-12,14H,13,22H2,1-2H3,(H,23,26)
InChIKeyQUFDJAMXLQKHAH-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.59
Rot. Bonds7

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

methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate (PubChem CID 154433499) 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-(1-phenylethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate
PubChem CID154433499
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Namemethyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C(C)c2ccccc2)cc1NC(=O)CSc1ccccc1N
InChIInChI=1S/C21H22N4O3S/c1-14(15-8-4-3-5-9-15)25-12-17(20(24-25)21(27)28-2)23-19(26)13-29-18-11-7-6-10-16(18)22/h3-12,14H,13,22H2,1-2H3,(H,23,26)
InChIKeyQUFDJAMXLQKHAH-UHFFFAOYSA-N
XLogP3.59
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.59
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-bromoacetyl)amino]-1-(1-phenylethyl)pyrazole-3-carboxylate
CID 154156832
1-(1-phenylethyl)-4-[(2-pyridin-2-ylsulfanylacetyl)amino]pyrazole-3-carboxylic acid
CID 150216124
methyl 4-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate
CID 154433505
2-(2-aminophenyl)sulfanyl-N-(2-ethylphenyl)acetamide
CID 1134166
methyl 5-amino-1-(2-phenylpropyl)imidazole-4-carboxylate
CID 103546066
2-(2-aminophenyl)sulfanyl-N-(2,6-diethylphenyl)acetamide
CID 23964047
2-(2-aminophenyl)sulfanyl-N-(2,5-difluorophenyl)acetamide
CID 43249156
methyl 2-[[2-(2-aminophenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 43248996
2-(2-aminophenyl)sulfanyl-N-(4-hydroxyphenyl)acetamide
CID 3482565
2-(2-amino-5-methylphenyl)sulfanyl-N-(2-methylsulfanylphenyl)acetamide
CID 79126919
methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]benzoate
CID 2554185
methyl 1-phenyl-4-(phenylmethoxycarbonylamino)pyrazole-3-carboxylate
CID 176705772

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate (CID 154433499) is methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate is COC(=O)c1nn(C(C)c2ccccc2)cc1NC(=O)CSc1ccccc1N.
What is the InChIKey of methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate?
The InChIKey is QUFDJAMXLQKHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-14(15-8-4-3-5-9-15)25-12-17(20(24-25)21(27)28-2)23-19(26)13-29-18-11-7-6-10-16(18)22/h3-12,14H,13,22H2,1-2H3,(H,23,26).
What are the key properties of methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate?
methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 3.59, 7 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-(1-phenylethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 154433499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).