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

C20H18FN3O3S — CID 172707365

IUPAC4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylic acid
SMILESCC(c1ccccc1)n1cc(NC(=O)CSc2ccc(F)cc2)c(C(=O)O)n1
InChIInChI=1S/C20H18FN3O3S/c1-13(14-5-3-2-4-6-14)24-11-17(19(23-24)20(26)27)22-18(25)12-28-16-9-7-15(21)8-10-16/h2-11,13H,12H2,1H3,(H,22,25)(H,26,27)
InChIKeyDTPZIATZANQURH-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.06
Rot. Bonds7

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

4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylic acid (PubChem CID 172707365) 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-(1-phenylethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylic acid
PubChem CID172707365
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylic acid
SMILESCC(c1ccccc1)n1cc(NC(=O)CSc2ccc(F)cc2)c(C(=O)O)n1
InChIInChI=1S/C20H18FN3O3S/c1-13(14-5-3-2-4-6-14)24-11-17(19(23-24)20(26)27)22-18(25)12-28-16-9-7-15(21)8-10-16/h2-11,13H,12H2,1H3,(H,22,25)(H,26,27)
InChIKeyDTPZIATZANQURH-UHFFFAOYSA-N
XLogP4.06
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylic acid (CID 172707365) is 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylic acid is CC(c1ccccc1)n1cc(NC(=O)CSc2ccc(F)cc2)c(C(=O)O)n1.
What is the InChIKey of 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylic acid?
The InChIKey is DTPZIATZANQURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-13(14-5-3-2-4-6-14)24-11-17(19(23-24)20(26)27)22-18(25)12-28-16-9-7-15(21)8-10-16/h2-11,13H,12H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylic acid?
4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 4.06, 7 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-(1-phenylethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 172707365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).