2-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]propanoic acid

C22H25N3O2S — CID 122036843

IUPAC2-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]propanoic acid
SMILESCCSc1ccc(-c2nn(-c3ccccc3)cc2CN(C)C(C)C(=O)O)cc1
InChIInChI=1S/C22H25N3O2S/c1-4-28-20-12-10-17(11-13-20)21-18(14-24(3)16(2)22(26)27)15-25(23-21)19-8-6-5-7-9-19/h5-13,15-16H,4,14H2,1-3H3,(H,26,27)
InChIKeyWFPZXQZJDLSUDY-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.56
Rot. Bonds8

About 2-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]propanoic acid

2-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]propanoic acid (PubChem CID 122036843) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]propanoic acid
PubChem CID122036843
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]propanoic acid
SMILESCCSc1ccc(-c2nn(-c3ccccc3)cc2CN(C)C(C)C(=O)O)cc1
InChIInChI=1S/C22H25N3O2S/c1-4-28-20-12-10-17(11-13-20)21-18(14-24(3)16(2)22(26)27)15-25(23-21)19-8-6-5-7-9-19/h5-13,15-16H,4,14H2,1-3H3,(H,26,27)
InChIKeyWFPZXQZJDLSUDY-UHFFFAOYSA-N
XLogP4.56
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-2-[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]-1-phenylethanol
CID 31927363
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N,4-dimethylpentanamide
CID 46523369
N-[(2R)-butan-2-yl]-2-[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 8915030
2-[(1,3-diphenylpyrazol-4-yl)methyl-propylamino]-N,N-dimethylacetamide
CID 55912722
1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methyl-3-(2-methylpropyl)urea
CID 122160112
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2-pyrazol-1-ylpropanamide
CID 134048588
2-[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]-N-propylacetamide
CID 8915077
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide
CID 39736625
(2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid
CID 46901840
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N,6-dimethylpyridine-2-carboxamide
CID 32771148
2-[(1,3-diphenylpyrazol-4-yl)methyl-ethylamino]-N-ethylacetamide
CID 8683016
2-[(2-hydroxyphenyl)methyl-methylamino]propanoic acid
CID 65060241

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]propanoic acid?
The IUPAC name of 2-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]propanoic acid (CID 122036843) is 2-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]propanoic acid is CCSc1ccc(-c2nn(-c3ccccc3)cc2CN(C)C(C)C(=O)O)cc1.
What is the InChIKey of 2-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]propanoic acid?
The InChIKey is WFPZXQZJDLSUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-4-28-20-12-10-17(11-13-20)21-18(14-24(3)16(2)22(26)27)15-25(23-21)19-8-6-5-7-9-19/h5-13,15-16H,4,14H2,1-3H3,(H,26,27).
What are the key properties of 2-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]propanoic acid?
2-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]propanoic acid has a molecular weight of 395.53 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 122036843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).