ethyl 1-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyrazole-4-carboxylate

C21H22FN3O4S — CID 3755116

IUPACethyl 1-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(F)cc2)c1NS(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H22FN3O4S/c1-4-29-21(26)19-13-23-25(17-9-7-16(22)8-10-17)20(19)24-30(27,28)18-11-5-15(6-12-18)14(2)3/h5-14,24H,4H2,1-3H3
InChIKeyKKWFTHYWTLMEJK-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.11
Rot. Bonds7

About ethyl 1-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyrazole-4-carboxylate

ethyl 1-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyrazole-4-carboxylate (PubChem CID 3755116) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyrazole-4-carboxylate
PubChem CID3755116
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Nameethyl 1-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(F)cc2)c1NS(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C21H22FN3O4S/c1-4-29-21(26)19-13-23-25(17-9-7-16(22)8-10-17)20(19)24-30(27,28)18-11-5-15(6-12-18)14(2)3/h5-14,24H,4H2,1-3H3
InChIKeyKKWFTHYWTLMEJK-UHFFFAOYSA-N
XLogP4.11
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(4-fluorophenyl)-5-[(2-fluorophenyl)sulfonylamino]pyrazole-4-carboxylate
CID 171777335
ethyl 5-[(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxylate
CID 5065328
ethyl 5-chloro-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 22228090
ethyl 5-[(4-fluorophenyl)sulfonylamino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108783937
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CID 3770734
ethyl 1-phenyl-5-[2-(4-propan-2-ylphenoxy)propanoylamino]pyrazole-4-carboxylate
CID 108761447
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CID 138994554
ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate
CID 22267610
ethyl 1-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2808548
ethyl 5-cyclopropyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 63234939
ethyl 2-chloro-4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 38011078
ethyl 1-[4-[[1-(4-fluorophenyl)-3-methoxy-3-oxopropyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 55995302

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyrazole-4-carboxylate (CID 3755116) is ethyl 1-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(F)cc2)c1NS(=O)(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyrazole-4-carboxylate?
The InChIKey is KKWFTHYWTLMEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-4-29-21(26)19-13-23-25(17-9-7-16(22)8-10-17)20(19)24-30(27,28)18-11-5-15(6-12-18)14(2)3/h5-14,24H,4H2,1-3H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyrazole-4-carboxylate?
ethyl 1-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyrazole-4-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyrazole-4-carboxylate is sourced from PubChem (CID 3755116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).