4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylic acid

C20H18FN3O3S — CID 141201998

IUPAC4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylic acid
SMILESO=C(CSc1ccc(F)cc1)Nc1cn(CCc2ccccc2)nc1C(=O)O
InChIInChI=1S/C20H18FN3O3S/c21-15-6-8-16(9-7-15)28-13-18(25)22-17-12-24(23-19(17)20(26)27)11-10-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,22,25)(H,26,27)
InChIKeyHFGJAKJNDAXPGL-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.69
Rot. Bonds8

About 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylic acid

4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylic acid (PubChem CID 141201998) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylic acid
PubChem CID141201998
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylic acid
SMILESO=C(CSc1ccc(F)cc1)Nc1cn(CCc2ccccc2)nc1C(=O)O
InChIInChI=1S/C20H18FN3O3S/c21-15-6-8-16(9-7-15)28-13-18(25)22-17-12-24(23-19(17)20(26)27)11-10-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,22,25)(H,26,27)
InChIKeyHFGJAKJNDAXPGL-UHFFFAOYSA-N
XLogP3.69
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylic acid
CID 25009726
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N-(4-fluorophenyl)-2-phenylsulfanylacetamide
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2-(4-fluorophenyl)sulfanyl-N-(2-pyrrolidin-1-ylphenyl)acetamide
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N-[3-formyl-1-(2-phenylethyl)pyrazol-4-yl]-3-phenylpropanamide
CID 88945714
N-[2-(difluoromethylsulfanyl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 42000152
2-(4-fluorophenyl)sulfanyl-N-(1-methylpyrazol-3-yl)acetamide
CID 18152531
N-[2-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 2994410
N-(4-fluorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
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N-(5-fluoro-2-methylphenyl)-2-phenylsulfanylacetamide
CID 2501507
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CID 7284421

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylic acid (CID 141201998) is 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylic acid is O=C(CSc1ccc(F)cc1)Nc1cn(CCc2ccccc2)nc1C(=O)O.
What is the InChIKey of 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylic acid?
The InChIKey is HFGJAKJNDAXPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c21-15-6-8-16(9-7-15)28-13-18(25)22-17-12-24(23-19(17)20(26)27)11-10-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,22,25)(H,26,27).
What are the key properties of 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylic acid?
4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 141201998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).