5-oxo-1-[4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid

C21H20N4O5S — CID 55676614

IUPAC5-oxo-1-[4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc(S(=O)(=O)Nc3ccccc3Cn3cccn3)cc2)C1
InChIInChI=1S/C21H20N4O5S/c26-20-12-16(21(27)28)14-25(20)17-6-8-18(9-7-17)31(29,30)23-19-5-2-1-4-15(19)13-24-11-3-10-22-24/h1-11,16,23H,12-14H2,(H,27,28)
InChIKeyJZXAVPFVWFFBKT-UHFFFAOYSA-N
MW440.48 g/mol
LogP2.17
Rot. Bonds7

About 5-oxo-1-[4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid

5-oxo-1-[4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 55676614) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is 5-oxo-1-[4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-[4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid
PubChem CID55676614
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name5-oxo-1-[4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc(S(=O)(=O)Nc3ccccc3Cn3cccn3)cc2)C1
InChIInChI=1S/C21H20N4O5S/c26-20-12-16(21(27)28)14-25(20)17-6-8-18(9-7-17)31(29,30)23-19-5-2-1-4-15(19)13-24-11-3-10-22-24/h1-11,16,23H,12-14H2,(H,27,28)
InChIKeyJZXAVPFVWFFBKT-UHFFFAOYSA-N
XLogP2.17
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 39323749
1-[4-[(4-methylthiophen-3-yl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 136516882
4-methoxy-N-[2-(pyrazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 46427546
1-(4-methylsulfanylphenyl)-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 42944485
5-oxo-1-[4-(pyrazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 168698340
5-oxo-1-[4-[[2-(propylamino)-5-sulfamoylphenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid
CID 55614638
(3S)-5-oxo-1-[4-[(5-phenylthiophen-3-yl)sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid
CID 97256688
(3S)-1-[4-[(3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 39323493
(3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 28732907
(3S)-1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2578218
1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 42652125
1-[4-(cyclohex-3-en-1-ylmethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 154745673

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-[4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid (CID 55676614) is 5-oxo-1-[4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-[4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-[4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2ccc(S(=O)(=O)Nc3ccccc3Cn3cccn3)cc2)C1.
What is the InChIKey of 5-oxo-1-[4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JZXAVPFVWFFBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c26-20-12-16(21(27)28)14-25(20)17-6-8-18(9-7-17)31(29,30)23-19-5-2-1-4-15(19)13-24-11-3-10-22-24/h1-11,16,23H,12-14H2,(H,27,28).
What are the key properties of 5-oxo-1-[4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid?
5-oxo-1-[4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 440.48 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[4-[[2-(pyrazol-1-ylmethyl)phenyl]sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55676614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).