5-[2-[1-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid

C16H20N4O6S — CID 120550060

IUPAC5-[2-[1-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
SMILESCC(NC(=O)C1CCCN1S(=O)(=O)c1ccc(C(=O)O)o1)c1cnn(C)c1
InChIInChI=1S/C16H20N4O6S/c1-10(11-8-17-19(2)9-11)18-15(21)12-4-3-7-20(12)27(24,25)14-6-5-13(26-14)16(22)23/h5-6,8-10,12H,3-4,7H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyGPQYGLJIXMZADN-UHFFFAOYSA-N
MW396.43 g/mol
LogP0.74
Rot. Bonds6

About 5-[2-[1-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid

5-[2-[1-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid (PubChem CID 120550060) has the molecular formula C16H20N4O6S and a molecular weight of 396.43 g/mol. Its IUPAC name is 5-[2-[1-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[1-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
PubChem CID120550060
Molecular FormulaC16H20N4O6S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Name5-[2-[1-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
SMILESCC(NC(=O)C1CCCN1S(=O)(=O)c1ccc(C(=O)O)o1)c1cnn(C)c1
InChIInChI=1S/C16H20N4O6S/c1-10(11-8-17-19(2)9-11)18-15(21)12-4-3-7-20(12)27(24,25)14-6-5-13(26-14)16(22)23/h5-6,8-10,12H,3-4,7H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyGPQYGLJIXMZADN-UHFFFAOYSA-N
XLogP0.74
TPSA134.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2-methylpyrrolidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 54882569
5-[2-(3-methylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 119184800
5-[2-(spiro[2.5]octan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 120692317
5-[2-(cyclohex-3-en-1-ylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 119182153
1-(benzenesulfonyl)-N-(1-phenylethyl)piperidine-2-carboxamide
CID 17414721
5-(3-methylpiperidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 43149837
5-[2-(4-ethenylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 120550136
(2S)-2-(hydroxymethyl)-N-[1-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-1-carboxamide
CID 111507028
(2S)-1-(benzenesulfonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 165121500
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 31143327
5-[2-(2-but-3-enoxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 120695944
methyl 5-[(2R)-2-propan-2-ylpyrrolidin-1-yl]sulfonylfuran-2-carboxylate
CID 95760855

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid?
The IUPAC name of 5-[2-[1-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid (CID 120550060) is 5-[2-[1-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[2-[1-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid?
The canonical SMILES for 5-[2-[1-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid is CC(NC(=O)C1CCCN1S(=O)(=O)c1ccc(C(=O)O)o1)c1cnn(C)c1.
What is the InChIKey of 5-[2-[1-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid?
The InChIKey is GPQYGLJIXMZADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O6S/c1-10(11-8-17-19(2)9-11)18-15(21)12-4-3-7-20(12)27(24,25)14-6-5-13(26-14)16(22)23/h5-6,8-10,12H,3-4,7H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 5-[2-[1-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid?
5-[2-[1-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid has a molecular weight of 396.43 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid is sourced from PubChem (CID 120550060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).