1-[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

C19H25N3O5S — CID 102552596

IUPAC1-[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)n1C
InChIInChI=1S/C19H25N3O5S/c1-12(2)17-13(3)20(4)22(18(17)23)14-7-9-15(10-8-14)28(26,27)21-11-5-6-16(21)19(24)25/h7-10,12,16H,5-6,11H2,1-4H3,(H,24,25)
InChIKeyMGKRAFRNMRAKQO-UHFFFAOYSA-N
MW407.49 g/mol
LogP1.85
Rot. Bonds5

About 1-[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

1-[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 102552596) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID102552596
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name1-[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)n1C
InChIInChI=1S/C19H25N3O5S/c1-12(2)17-13(3)20(4)22(18(17)23)14-7-9-15(10-8-14)28(26,27)21-11-5-6-16(21)19(24)25/h7-10,12,16H,5-6,11H2,1-4H3,(H,24,25)
InChIKeyMGKRAFRNMRAKQO-UHFFFAOYSA-N
XLogP1.85
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
1-(4-butan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237853
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237854
(2R)-1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 78923299
1-(3,4-dimethoxyphenyl)sulfonyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)pyrrolidine-2-carboxamide
CID 43926637
(2S)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 1457949
(2R)-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 78923122
(2R)-1-[4-[4-(2-aminopropanoylamino)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 175362968
1-(4-phenylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 23381612
(2R)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058609
(2S)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058607

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 102552596) is 1-[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)n1C.
What is the InChIKey of 1-[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is MGKRAFRNMRAKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-12(2)17-13(3)20(4)22(18(17)23)14-7-9-15(10-8-14)28(26,27)21-11-5-6-16(21)19(24)25/h7-10,12,16H,5-6,11H2,1-4H3,(H,24,25).
What are the key properties of 1-[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
1-[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 407.49 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102552596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).