[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate

C20H18FN3O3S — CID 9451889

IUPAC[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
SMILESCc1cc(NC(=O)COC(=O)CSc2ccc(F)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H18FN3O3S/c1-14-11-18(24(23-14)16-5-3-2-4-6-16)22-19(25)12-27-20(26)13-28-17-9-7-15(21)8-10-17/h2-11H,12-13H2,1H3,(H,22,25)
InChIKeyIICWSXMXDMKJAE-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.59
Rot. Bonds7

About [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate

[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate (PubChem CID 9451889) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
PubChem CID9451889
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
SMILESCc1cc(NC(=O)COC(=O)CSc2ccc(F)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H18FN3O3S/c1-14-11-18(24(23-14)16-5-3-2-4-6-16)22-19(25)12-27-20(26)13-28-17-9-7-15(21)8-10-17/h2-11H,12-13H2,1H3,(H,22,25)
InChIKeyIICWSXMXDMKJAE-UHFFFAOYSA-N
XLogP3.59
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
The IUPAC name of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate (CID 9451889) is [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
The canonical SMILES for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate is Cc1cc(NC(=O)COC(=O)CSc2ccc(F)cc2)n(-c2ccccc2)n1.
What is the InChIKey of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
The InChIKey is IICWSXMXDMKJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-14-11-18(24(23-14)16-5-3-2-4-6-16)22-19(25)12-27-20(26)13-28-17-9-7-15(21)8-10-17/h2-11H,12-13H2,1H3,(H,22,25).
What are the key properties of [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate has a molecular weight of 399.45 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 9451889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).