methyl 5-amino-1-[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate

C20H21N5O5S — CID 46363545

IUPACmethyl 5-amino-1-[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)c1N
InChIInChI=1S/C20H21N5O5S/c1-30-20(27)17-12-24-25(18(17)21)15-6-4-14(5-7-15)19(26)23-11-10-13-2-8-16(9-3-13)31(22,28)29/h2-9,12H,10-11,21H2,1H3,(H,23,26)(H2,22,28,29)
InChIKeyWGVDYAYQMYVRBP-UHFFFAOYSA-N
MW443.49 g/mol
LogP0.86
Rot. Bonds7

About methyl 5-amino-1-[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate

methyl 5-amino-1-[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate (PubChem CID 46363545) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is methyl 5-amino-1-[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate
PubChem CID46363545
Molecular FormulaC20H21N5O5S
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC Namemethyl 5-amino-1-[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)c1N
InChIInChI=1S/C20H21N5O5S/c1-30-20(27)17-12-24-25(18(17)21)15-6-4-14(5-7-15)19(26)23-11-10-13-2-8-16(9-3-13)31(22,28)29/h2-9,12H,10-11,21H2,1H3,(H,23,26)(H2,22,28,29)
InChIKeyWGVDYAYQMYVRBP-UHFFFAOYSA-N
XLogP0.86
TPSA159.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-amino-1-[4-(3-methylbutylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363518
4-(111C)methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 56961355
ethyl 5-amino-1-[4-(propylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363367
ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363360
methyl 5-amino-1-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363542
1-(4-fluorophenyl)-5-propan-2-yl-N-[2-(4-sulfamoylphenyl)ethyl]pyrazole-4-carboxamide
CID 31900966
methyl 5-amino-1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363579
4-propan-2-yloxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 4794711
ethyl 5-amino-1-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363368
methyl 5-amino-1-[4-[benzyl(ethyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363473
ethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363359
3,5-dimethyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 2683013

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate (CID 46363545) is methyl 5-amino-1-[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)c1N.
What is the InChIKey of methyl 5-amino-1-[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate?
The InChIKey is WGVDYAYQMYVRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S/c1-30-20(27)17-12-24-25(18(17)21)15-6-4-14(5-7-15)19(26)23-11-10-13-2-8-16(9-3-13)31(22,28)29/h2-9,12H,10-11,21H2,1H3,(H,23,26)(H2,22,28,29).
What are the key properties of methyl 5-amino-1-[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate?
methyl 5-amino-1-[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate has a molecular weight of 443.49 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 46363545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).