2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoic acid

C20H19N3O3S — CID 17494555

IUPAC2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoic acid
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)CSc1ccccc1C(=O)O
InChIInChI=1S/C20H19N3O3S/c1-22(12-15-11-21-23(13-15)16-7-3-2-4-8-16)19(24)14-27-18-10-6-5-9-17(18)20(25)26/h2-11,13H,12,14H2,1H3,(H,25,26)
InChIKeyXUHLKMQZIZKEBA-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.32
Rot. Bonds7

About 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoic acid

2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 17494555) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoic acid
PubChem CID17494555
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoic acid
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)CSc1ccccc1C(=O)O
InChIInChI=1S/C20H19N3O3S/c1-22(12-15-11-21-23(13-15)16-7-3-2-4-8-16)19(24)14-27-18-10-6-5-9-17(18)20(25)26/h2-11,13H,12,14H2,1H3,(H,25,26)
InChIKeyXUHLKMQZIZKEBA-UHFFFAOYSA-N
XLogP3.32
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoate
CID 17493000
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227
2-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 24551539
2-(benzhydrylamino)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 24648715
N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 16578997
2-(4-acetylpiperazin-1-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166202
2-(1H-indol-3-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8950246
N-methyl-2-[methyl-[(4-methylphenyl)methyl]amino]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166240
2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166271
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8961867
N-methyl-2-(2-methylphenoxy)-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8950361
N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8810657

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoic acid (CID 17494555) is 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoic acid is CN(Cc1cnn(-c2ccccc2)c1)C(=O)CSc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is XUHLKMQZIZKEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-22(12-15-11-21-23(13-15)16-7-3-2-4-8-16)19(24)14-27-18-10-6-5-9-17(18)20(25)26/h2-11,13H,12,14H2,1H3,(H,25,26).
What are the key properties of 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoic acid?
2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 381.46 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 17494555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).