4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole-3-carboxylic acid

C11H17N3O5S — CID 102778284

IUPAC4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1S(=O)(=O)N1CCC(C)C1CO
InChIInChI=1S/C11H17N3O5S/c1-6-3-4-14(8(6)5-15)20(18,19)10-7(2)12-13-9(10)11(16)17/h6,8,15H,3-5H2,1-2H3,(H,12,13)(H,16,17)
InChIKeyBJZJMPCXVNRETD-UHFFFAOYSA-N
MW303.34 g/mol
LogP-0.19
Rot. Bonds4

About 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole-3-carboxylic acid

4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole-3-carboxylic acid (PubChem CID 102778284) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole-3-carboxylic acid
PubChem CID102778284
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC Name4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1S(=O)(=O)N1CCC(C)C1CO
InChIInChI=1S/C11H17N3O5S/c1-6-3-4-14(8(6)5-15)20(18,19)10-7(2)12-13-9(10)11(16)17/h6,8,15H,3-5H2,1-2H3,(H,12,13)(H,16,17)
InChIKeyBJZJMPCXVNRETD-UHFFFAOYSA-N
XLogP-0.19
TPSA123.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[3-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]methanol
CID 102784368
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-methylpyrrolidin-2-yl]methanol
CID 102786141
[3-methyl-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786318
[1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 107327561
5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
CID 102778354
[1-(ethylsulfonimidoyl)-3-methylpyrrolidin-2-yl]methanol
CID 164648332
[1-(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 107326291
4-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 102919665
[1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786207
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylpropanoic acid
CID 102778344
[1-(4-bromophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786155
4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonyl-5-methyl-1H-pyrazole-3-carboxylic acid
CID 81097131

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole-3-carboxylic acid (CID 102778284) is 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole-3-carboxylic acid is Cc1[nH]nc(C(=O)O)c1S(=O)(=O)N1CCC(C)C1CO.
What is the InChIKey of 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is BJZJMPCXVNRETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-6-3-4-14(8(6)5-15)20(18,19)10-7(2)12-13-9(10)11(16)17/h6,8,15H,3-5H2,1-2H3,(H,12,13)(H,16,17).
What are the key properties of 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole-3-carboxylic acid?
4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of -0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 102778284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).