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

C20H20FN3O4S — CID 154636995

IUPACethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C20H20FN3O4S/c1-3-28-20(25)18-12-19(23-29(26,27)17-10-4-14(2)5-11-17)24(22-18)13-15-6-8-16(21)9-7-15/h4-12,23H,3,13H2,1-2H3
InChIKeyRXFAAVCAKAZIQN-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.36
Rot. Bonds7

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

ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]pyrazole-3-carboxylate (PubChem CID 154636995) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]pyrazole-3-carboxylate
PubChem CID154636995
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Nameethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C20H20FN3O4S/c1-3-28-20(25)18-12-19(23-29(26,27)17-10-4-14(2)5-11-17)24(22-18)13-15-6-8-16(21)9-7-15/h4-12,23H,3,13H2,1-2H3
InChIKeyRXFAAVCAKAZIQN-UHFFFAOYSA-N
XLogP3.36
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(benzylamino)-1-[(4-fluorophenyl)sulfonyl]-3-methyl-1H-pyrazole-4-carboxylate
CID 986235
ethyl 5-amino-1-(2-fluorobenzyl)-1H-pyrazole-3-carboxylate
CID 11391384
Ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate
CID 154637010
1-[(4-Fluorophenyl)methyl]-5-[(4-methylsulfonylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168297542
Ethyl 1-[1-(3,4-difluorobenzenesulfonyl)piperidin-4-YL]-5-(4-fluorophenyl)-1H-pyrazole-3-carboxylate
CID 46097743
Ethyl 5-amino-1-(2,3-difluorobenzyl)-1H-pyrazole-3-carboxylate
CID 21891665
2-ethyl-5-(4-fluoro-benzylamino)-2H-pyrazole-3-carboxylic acid methyl ester
CID 57619383
Ethyl 5-amino-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylate
CID 58739211
Ethyl 5-amino-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate
CID 58739213
Ethyl 5-amino-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 82589207
Methyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 89604732
ethyl 5-(dimethylamino)-1-(2-fluorobenzyl)-1H-pyrazole-3-carboxylate
CID 89648676

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]pyrazole-3-carboxylate (CID 154636995) is ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]pyrazole-3-carboxylate is CCOC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)n(Cc2ccc(F)cc2)n1.
What is the InChIKey of ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]pyrazole-3-carboxylate?
The InChIKey is RXFAAVCAKAZIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-3-28-20(25)18-12-19(23-29(26,27)17-10-4-14(2)5-11-17)24(22-18)13-15-6-8-16(21)9-7-15/h4-12,23H,3,13H2,1-2H3.
What are the key properties of ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]pyrazole-3-carboxylate?
ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]pyrazole-3-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 3.36, 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)methyl]-5-[(4-methylphenyl)sulfonylamino]pyrazole-3-carboxylate is sourced from PubChem (CID 154636995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).