methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate

C21H20FN3O3S — CID 172824430

IUPACmethyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C(C)c2ccccc2)cc1NC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C21H20FN3O3S/c1-14(15-6-4-3-5-7-15)25-12-18(20(24-25)21(27)28-2)23-19(26)13-29-17-10-8-16(22)9-11-17/h3-12,14H,13H2,1-2H3,(H,23,26)
InChIKeyUQZWVFXWQLJXAC-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.15
Rot. Bonds7

About methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate

methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate (PubChem CID 172824430) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate
PubChem CID172824430
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Namemethyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C(C)c2ccccc2)cc1NC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C21H20FN3O3S/c1-14(15-6-4-3-5-7-15)25-12-18(20(24-25)21(27)28-2)23-19(26)13-29-17-10-8-16(22)9-11-17/h3-12,14H,13H2,1-2H3,(H,23,26)
InChIKeyUQZWVFXWQLJXAC-UHFFFAOYSA-N
XLogP4.15
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate (CID 172824430) is methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate is COC(=O)c1nn(C(C)c2ccccc2)cc1NC(=O)CSc1ccc(F)cc1.
What is the InChIKey of methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate?
The InChIKey is UQZWVFXWQLJXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-14(15-6-4-3-5-7-15)25-12-18(20(24-25)21(27)28-2)23-19(26)13-29-17-10-8-16(22)9-11-17/h3-12,14H,13H2,1-2H3,(H,23,26).
What are the key properties of methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate?
methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(1-phenylethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 172824430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).