ethyl 1-(4-fluorophenyl)-5-[(3-methylphenyl)sulfonylamino]pyrazole-4-carboxylate

C19H18FN3O4S — CID 171777325

IUPACethyl 1-(4-fluorophenyl)-5-[(3-methylphenyl)sulfonylamino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(F)cc2)c1NS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C19H18FN3O4S/c1-3-27-19(24)17-12-21-23(15-9-7-14(20)8-10-15)18(17)22-28(25,26)16-6-4-5-13(2)11-16/h4-12,22H,3H2,1-2H3
InChIKeyOKECZVZWVANTDI-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.30
Rot. Bonds6

About ethyl 1-(4-fluorophenyl)-5-[(3-methylphenyl)sulfonylamino]pyrazole-4-carboxylate

ethyl 1-(4-fluorophenyl)-5-[(3-methylphenyl)sulfonylamino]pyrazole-4-carboxylate (PubChem CID 171777325) has the molecular formula C19H18FN3O4S and a molecular weight of 403.44 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-5-[(3-methylphenyl)sulfonylamino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-5-[(3-methylphenyl)sulfonylamino]pyrazole-4-carboxylate
PubChem CID171777325
Molecular FormulaC19H18FN3O4S
Molecular Weight403.44 g/mol
Exact Mass403.10
IUPAC Nameethyl 1-(4-fluorophenyl)-5-[(3-methylphenyl)sulfonylamino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(F)cc2)c1NS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C19H18FN3O4S/c1-3-27-19(24)17-12-21-23(15-9-7-14(20)8-10-15)18(17)22-28(25,26)16-6-4-5-13(2)11-16/h4-12,22H,3H2,1-2H3
InChIKeyOKECZVZWVANTDI-UHFFFAOYSA-N
XLogP3.30
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 5-amino-1-(4-methylphenyl)-1H-pyrazole-4-carboxylate
CID 703785
ethyl 5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate
CID 688689
Ethyl 5-[bis[(4-nitrophenyl)sulfonyl]amino]-1-phenylpyrazole-4-carboxylate
CID 155520406
ethyl 5-amino-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylate
CID 13802152
5-[(4-methylphenyl)sulfonylamino]-N-(oxan-4-yl)-1-phenylpyrazole-4-carboxamide
CID 57401587
N-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
CID 57401570
Ethyl 5-amino-1-(4-sulfamoylphenyl)-1H-pyrazole-4-carboxylate
CID 12517949
ethyl 5-amino-1-(2-fluorophenyl)-1H-pyrazole-4-carboxylate
CID 4366863
Cox-2-IN-30
CID 42612240
Ethyl 3-(benzylamino)-1-(3-fluorophenyl)pyrazole-4-carboxylate
CID 162662589
Ethyl 5-[(3-chloro-2-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxylate
CID 172438431
Ethyl 5-[(4-fluorophenyl)sulfonylamino]-1-phenylpyrazole-4-carboxylate
CID 4342183

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-5-[(3-methylphenyl)sulfonylamino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-5-[(3-methylphenyl)sulfonylamino]pyrazole-4-carboxylate (CID 171777325) is ethyl 1-(4-fluorophenyl)-5-[(3-methylphenyl)sulfonylamino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-5-[(3-methylphenyl)sulfonylamino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-5-[(3-methylphenyl)sulfonylamino]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(F)cc2)c1NS(=O)(=O)c1cccc(C)c1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-5-[(3-methylphenyl)sulfonylamino]pyrazole-4-carboxylate?
The InChIKey is OKECZVZWVANTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4S/c1-3-27-19(24)17-12-21-23(15-9-7-14(20)8-10-15)18(17)22-28(25,26)16-6-4-5-13(2)11-16/h4-12,22H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-5-[(3-methylphenyl)sulfonylamino]pyrazole-4-carboxylate?
ethyl 1-(4-fluorophenyl)-5-[(3-methylphenyl)sulfonylamino]pyrazole-4-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 3.30, 6 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-[(3-methylphenyl)sulfonylamino]pyrazole-4-carboxylate is sourced from PubChem (CID 171777325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).