ethyl 5-(benzylamino)-1-(4-fluorophenyl)sulfonyl-3-methylpyrazole-4-carboxylate

C20H20FN3O4S — CID 986235

IUPACethyl 5-(benzylamino)-1-(4-fluorophenyl)sulfonyl-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc(F)cc2)c1NCc1ccccc1
InChIInChI=1S/C20H20FN3O4S/c1-3-28-20(25)18-14(2)23-24(19(18)22-13-15-7-5-4-6-8-15)29(26,27)17-11-9-16(21)10-12-17/h4-12,22H,3,13H2,1-2H3
InChIKeyDPNNTRWIONHQBM-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.36
Rot. Bonds7

About ethyl 5-(benzylamino)-1-(4-fluorophenyl)sulfonyl-3-methylpyrazole-4-carboxylate

ethyl 5-(benzylamino)-1-(4-fluorophenyl)sulfonyl-3-methylpyrazole-4-carboxylate (PubChem CID 986235) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is ethyl 5-(benzylamino)-1-(4-fluorophenyl)sulfonyl-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzylamino)-1-(4-fluorophenyl)sulfonyl-3-methylpyrazole-4-carboxylate
PubChem CID986235
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Nameethyl 5-(benzylamino)-1-(4-fluorophenyl)sulfonyl-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc(F)cc2)c1NCc1ccccc1
InChIInChI=1S/C20H20FN3O4S/c1-3-28-20(25)18-14(2)23-24(19(18)22-13-15-7-5-4-6-8-15)29(26,27)17-11-9-16(21)10-12-17/h4-12,22H,3,13H2,1-2H3
InChIKeyDPNNTRWIONHQBM-UHFFFAOYSA-N
XLogP3.36
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
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 ≤ 107

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Related Compounds

ethyl 5-(benzylamino)-1-[(4-chlorophenyl)sulfonyl]-3-methyl-1H-pyrazole-4-carboxylate
CID 986229
ethyl 5-(benzylamino)-1-[(4-bromophenyl)sulfonyl]-3-methyl-1H-pyrazole-4-carboxylate
CID 986231
ethyl 5-(benzylamino)-3-methyl-1H-pyrazole-4-carboxylate
CID 852511
ethyl 5-(benzylamino)-3-methyl-1-(phenylsulfonyl)-1H-pyrazole-4-carboxylate
CID 986232
ethyl 5-(benzylamino)-3-methyl-1-[(4-methylphenyl)sulfonyl]-1H-pyrazole-4-carboxylate
CID 986233
Ethyl 5-[1-(4-fluorophenyl)ethylamino]-3-methyl-1-propan-2-ylpyrazole-4-carboxylate
CID 129141289
Ethyl 5-amino-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 135371716
Ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)sulfonylamino]pyrazole-3-carboxylate
CID 154636995
Ethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate
CID 852512
Ethyl 5-[(4-fluorophenyl)sulfonylamino]-1,3-dimethylpyrazole-4-carboxylate
CID 108481011
Methyl 5-amino-3-anilino-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate
CID 5192658
Ethyl 5-(benzylamino)-3-methyl-1-(4-nitrophenyl)sulfonylpyrazole-4-carboxylate
CID 10575280

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzylamino)-1-(4-fluorophenyl)sulfonyl-3-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(benzylamino)-1-(4-fluorophenyl)sulfonyl-3-methylpyrazole-4-carboxylate (CID 986235) is ethyl 5-(benzylamino)-1-(4-fluorophenyl)sulfonyl-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(benzylamino)-1-(4-fluorophenyl)sulfonyl-3-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(benzylamino)-1-(4-fluorophenyl)sulfonyl-3-methylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc(F)cc2)c1NCc1ccccc1.
What is the InChIKey of ethyl 5-(benzylamino)-1-(4-fluorophenyl)sulfonyl-3-methylpyrazole-4-carboxylate?
The InChIKey is DPNNTRWIONHQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-3-28-20(25)18-14(2)23-24(19(18)22-13-15-7-5-4-6-8-15)29(26,27)17-11-9-16(21)10-12-17/h4-12,22H,3,13H2,1-2H3.
What are the key properties of ethyl 5-(benzylamino)-1-(4-fluorophenyl)sulfonyl-3-methylpyrazole-4-carboxylate?
ethyl 5-(benzylamino)-1-(4-fluorophenyl)sulfonyl-3-methylpyrazole-4-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzylamino)-1-(4-fluorophenyl)sulfonyl-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 986235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).