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

C21H20FN3O3S — CID 25009202

IUPACmethyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCc2ccccc2)cc1NC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C21H20FN3O3S/c1-28-21(27)20-18(13-25(24-20)12-11-15-5-3-2-4-6-15)23-19(26)14-29-17-9-7-16(22)8-10-17/h2-10,13H,11-12,14H2,1H3,(H,23,26)
InChIKeyQNURFSPQZDLNJK-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.78
Rot. Bonds8

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

methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate (PubChem CID 25009202) 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-(2-phenylethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate
PubChem CID25009202
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Namemethyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCc2ccccc2)cc1NC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C21H20FN3O3S/c1-28-21(27)20-18(13-25(24-20)12-11-15-5-3-2-4-6-15)23-19(26)14-29-17-9-7-16(22)8-10-17/h2-10,13H,11-12,14H2,1H3,(H,23,26)
InChIKeyQNURFSPQZDLNJK-UHFFFAOYSA-N
XLogP3.78
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 4-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate
CID 25009545
Methyl 1-(2-phenylethyl)-4-(3-phenylpropanamido)-1H-pyrazole-3-carboxylate
CID 25009729
Methyl 4-[[2-(2-aminophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate
CID 72700741
Methyl 4-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate
CID 73347673
Methyl 4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-5-carboxylate
CID 73352269
4-[[2-[(4-Bromophenyl)thio]acetyl]amino]-1-(2-phenylethyl)-1H-pyrazole-3-carboxylic acid
CID 25009726
ethyl 4-amino-1-benzyl-1H-pyrazole-3-carboxylate
CID 71454704
Ethyl 3-(((1-(2-((4-fluorophenyl)amino)-2-oxoethyl)-1h-1,2,3-triazol-4-yl)methyl)thio)-5,6-diphenylpyridazine-4-carboxylate
CID 168355276
methyl 1-[(Z)-2-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-1,2-diphenylethenyl]pyrazole-3-carboxylate
CID 5471658
methyl 4-(4-fluorobenzamido)-1-methyl-1H-pyrazole-5-carboxylate
CID 19342323
Methyl 4-[(2,6-difluorobenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 58875037
Methyl 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344538

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate (CID 25009202) is methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate is COC(=O)c1nn(CCc2ccccc2)cc1NC(=O)CSc1ccc(F)cc1.
What is the InChIKey of methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate?
The InChIKey is QNURFSPQZDLNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-28-21(27)20-18(13-25(24-20)12-11-15-5-3-2-4-6-15)23-19(26)14-29-17-9-7-16(22)8-10-17/h2-10,13H,11-12,14H2,1H3,(H,23,26).
What are the key properties of methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate?
methyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-1-(2-phenylethyl)pyrazole-3-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 3.78, 8 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-(2-phenylethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 25009202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).