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

C20H20BrN3O4S — CID 986231

IUPACethyl 5-(benzylamino)-1-(4-bromophenyl)sulfonyl-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc(Br)cc2)c1NCc1ccccc1
InChIInChI=1S/C20H20BrN3O4S/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
InChIKeySRRZFCQKMIPAPL-UHFFFAOYSA-N
MW478.37 g/mol
LogP3.98
Rot. Bonds7

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

ethyl 5-(benzylamino)-1-(4-bromophenyl)sulfonyl-3-methylpyrazole-4-carboxylate (PubChem CID 986231) has the molecular formula C20H20BrN3O4S and a molecular weight of 478.37 g/mol. Its IUPAC name is ethyl 5-(benzylamino)-1-(4-bromophenyl)sulfonyl-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzylamino)-1-(4-bromophenyl)sulfonyl-3-methylpyrazole-4-carboxylate
PubChem CID986231
Molecular FormulaC20H20BrN3O4S
Molecular Weight478.37 g/mol
Exact Mass477.04
IUPAC Nameethyl 5-(benzylamino)-1-(4-bromophenyl)sulfonyl-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc(Br)cc2)c1NCc1ccccc1
InChIInChI=1S/C20H20BrN3O4S/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
InChIKeySRRZFCQKMIPAPL-UHFFFAOYSA-N
XLogP3.98
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzylamino)-1-(4-bromophenyl)sulfonyl-3-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(benzylamino)-1-(4-bromophenyl)sulfonyl-3-methylpyrazole-4-carboxylate (CID 986231) is ethyl 5-(benzylamino)-1-(4-bromophenyl)sulfonyl-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(benzylamino)-1-(4-bromophenyl)sulfonyl-3-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(benzylamino)-1-(4-bromophenyl)sulfonyl-3-methylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc(Br)cc2)c1NCc1ccccc1.
What is the InChIKey of ethyl 5-(benzylamino)-1-(4-bromophenyl)sulfonyl-3-methylpyrazole-4-carboxylate?
The InChIKey is SRRZFCQKMIPAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4S/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-bromophenyl)sulfonyl-3-methylpyrazole-4-carboxylate?
ethyl 5-(benzylamino)-1-(4-bromophenyl)sulfonyl-3-methylpyrazole-4-carboxylate has a molecular weight of 478.37 g/mol, XLogP of 3.98, 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-bromophenyl)sulfonyl-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 986231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).