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

C21H21N3O3S — CID 25009198

IUPACmethyl 1-(2-phenylethyl)-4-[(2-phenylsulfanylacetyl)amino]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCc2ccccc2)cc1NC(=O)CSc1ccccc1
InChIInChI=1S/C21H21N3O3S/c1-27-21(26)20-18(22-19(25)15-28-17-10-6-3-7-11-17)14-24(23-20)13-12-16-8-4-2-5-9-16/h2-11,14H,12-13,15H2,1H3,(H,22,25)
InChIKeyURLSOBYFIKHUPQ-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.64
Rot. Bonds8

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

methyl 1-(2-phenylethyl)-4-[(2-phenylsulfanylacetyl)amino]pyrazole-3-carboxylate (PubChem CID 25009198) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl 1-(2-phenylethyl)-4-[(2-phenylsulfanylacetyl)amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-phenylethyl)-4-[(2-phenylsulfanylacetyl)amino]pyrazole-3-carboxylate
PubChem CID25009198
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Namemethyl 1-(2-phenylethyl)-4-[(2-phenylsulfanylacetyl)amino]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCc2ccccc2)cc1NC(=O)CSc1ccccc1
InChIInChI=1S/C21H21N3O3S/c1-27-21(26)20-18(22-19(25)15-28-17-10-6-3-7-11-17)14-24(23-20)13-12-16-8-4-2-5-9-16/h2-11,14H,12-13,15H2,1H3,(H,22,25)
InChIKeyURLSOBYFIKHUPQ-UHFFFAOYSA-N
XLogP3.64
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate
CID 72700741
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
dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-diphenylethenyl]pyrazole-3,4-dicarboxylate
CID 5471657
ethyl 4-amino-1-benzyl-1H-pyrazole-3-carboxylate
CID 71454704
methyl 3-(1-methyl-1H-pyrazole-3-amido)-5-phenylthiophene-2-carboxylate
CID 25284689
methyl 3-(1-ethyl-1H-pyrazole-5-carboxamido)-5-phenylthiophene-2-carboxylate
CID 42111276
methyl 1-[(Z)-2-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-1,2-diphenylethenyl]pyrazole-3-carboxylate
CID 5471658
methyl 4-(4-fluorobenzamido)-1-methyl-1H-pyrazole-5-carboxylate
CID 19342323

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-phenylethyl)-4-[(2-phenylsulfanylacetyl)amino]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-(2-phenylethyl)-4-[(2-phenylsulfanylacetyl)amino]pyrazole-3-carboxylate (CID 25009198) is methyl 1-(2-phenylethyl)-4-[(2-phenylsulfanylacetyl)amino]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-phenylethyl)-4-[(2-phenylsulfanylacetyl)amino]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(2-phenylethyl)-4-[(2-phenylsulfanylacetyl)amino]pyrazole-3-carboxylate is COC(=O)c1nn(CCc2ccccc2)cc1NC(=O)CSc1ccccc1.
What is the InChIKey of methyl 1-(2-phenylethyl)-4-[(2-phenylsulfanylacetyl)amino]pyrazole-3-carboxylate?
The InChIKey is URLSOBYFIKHUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-27-21(26)20-18(22-19(25)15-28-17-10-6-3-7-11-17)14-24(23-20)13-12-16-8-4-2-5-9-16/h2-11,14H,12-13,15H2,1H3,(H,22,25).
What are the key properties of methyl 1-(2-phenylethyl)-4-[(2-phenylsulfanylacetyl)amino]pyrazole-3-carboxylate?
methyl 1-(2-phenylethyl)-4-[(2-phenylsulfanylacetyl)amino]pyrazole-3-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-phenylethyl)-4-[(2-phenylsulfanylacetyl)amino]pyrazole-3-carboxylate is sourced from PubChem (CID 25009198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).