ethyl 1-(3-amino-1,2-benzoxazol-5-yl)-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]pyrazole-4-carboxylate

C27H22FN5O6S — CID 57151473

IUPACethyl 1-(3-amino-1,2-benzoxazol-5-yl)-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc3onc(N)c3c2)c1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F
InChIInChI=1S/C27H22FN5O6S/c1-3-38-27(35)19-14-30-33(16-9-11-22-18(13-16)25(29)32-39-22)24(19)26(34)31-21-10-8-15(12-20(21)28)17-6-4-5-7-23(17)40(2,36)37/h4-14H,3H2,1-2H3,(H2,29,32)(H,31,34)
InChIKeySTDFESDLSFTFMP-UHFFFAOYSA-N
MW563.57 g/mol
LogP4.23
Rot. Bonds7

About ethyl 1-(3-amino-1,2-benzoxazol-5-yl)-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]pyrazole-4-carboxylate

ethyl 1-(3-amino-1,2-benzoxazol-5-yl)-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]pyrazole-4-carboxylate (PubChem CID 57151473) has the molecular formula C27H22FN5O6S and a molecular weight of 563.57 g/mol. Its IUPAC name is ethyl 1-(3-amino-1,2-benzoxazol-5-yl)-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-amino-1,2-benzoxazol-5-yl)-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]pyrazole-4-carboxylate
PubChem CID57151473
Molecular FormulaC27H22FN5O6S
Molecular Weight563.57 g/mol
Exact Mass563.13
IUPAC Nameethyl 1-(3-amino-1,2-benzoxazol-5-yl)-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc3onc(N)c3c2)c1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F
InChIInChI=1S/C27H22FN5O6S/c1-3-38-27(35)19-14-30-33(16-9-11-22-18(13-16)25(29)32-39-22)24(19)26(34)31-21-10-8-15(12-20(21)28)17-6-4-5-7-23(17)40(2,36)37/h4-14H,3H2,1-2H3,(H2,29,32)(H,31,34)
InChIKeySTDFESDLSFTFMP-UHFFFAOYSA-N
XLogP4.23
TPSA159.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.57
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 1-[3-(aminomethyl)phenyl]-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 57035702
1-(3-amino-1,2-benzoxazol-5-yl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 22288719
5-N-[6-ethanimidoyl-2-fluoro-3-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]phenyl]-1,2-benzoxazole-3,5-diamine
CID 143222811
2-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 10603555
2-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 21366647
1-(3-amino-1,2-benzoxazol-5-yl)-N-[4-(2-ethylimidazol-1-yl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 10141691
1-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 44578467
1-(3-amino-1,2-benzoxazol-5-yl)-N-[3-fluoro-4-[2-(methylsulfamoyl)phenyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 10166923
ethyl 1-(4-fluorophenyl)-5-[(2-fluorophenyl)sulfonylamino]pyrazole-4-carboxylate
CID 171777335
1-(3-amino-1,2-benzoxazol-5-yl)-3-ethyl-N-[3-nitro-4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide
CID 10230864
ethyl 5-amino-1-(4-chloro-3-fluorophenyl)pyrazole-4-carboxylate
CID 79150341
1-N-(5-chloro-2-pyridinyl)-2-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide
CID 21026105

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-amino-1,2-benzoxazol-5-yl)-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-amino-1,2-benzoxazol-5-yl)-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]pyrazole-4-carboxylate (CID 57151473) is ethyl 1-(3-amino-1,2-benzoxazol-5-yl)-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-amino-1,2-benzoxazol-5-yl)-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-amino-1,2-benzoxazol-5-yl)-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc3onc(N)c3c2)c1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F.
What is the InChIKey of ethyl 1-(3-amino-1,2-benzoxazol-5-yl)-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]pyrazole-4-carboxylate?
The InChIKey is STDFESDLSFTFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O6S/c1-3-38-27(35)19-14-30-33(16-9-11-22-18(13-16)25(29)32-39-22)24(19)26(34)31-21-10-8-15(12-20(21)28)17-6-4-5-7-23(17)40(2,36)37/h4-14H,3H2,1-2H3,(H2,29,32)(H,31,34).
What are the key properties of ethyl 1-(3-amino-1,2-benzoxazol-5-yl)-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]pyrazole-4-carboxylate?
ethyl 1-(3-amino-1,2-benzoxazol-5-yl)-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]pyrazole-4-carboxylate has a molecular weight of 563.57 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-amino-1,2-benzoxazol-5-yl)-5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]pyrazole-4-carboxylate is sourced from PubChem (CID 57151473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).