(3S,4S)-1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid

C15H25N3O4S — CID 122103858

IUPAC(3S,4S)-1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1nn(CC(C)C)c(C)c1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C15H25N3O4S/c1-9(2)6-18-12(5)14(11(4)16-18)23(21,22)17-7-10(3)13(8-17)15(19)20/h9-10,13H,6-8H2,1-5H3,(H,19,20)/t10-,13-/m1/s1
InChIKeyUJBZJSMRLCXLOB-ZWNOBZJWSA-N
MW343.45 g/mol
LogP1.50
Rot. Bonds5

About (3S,4S)-1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122103858) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is (3S,4S)-1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122103858
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC Name(3S,4S)-1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1nn(CC(C)C)c(C)c1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C15H25N3O4S/c1-9(2)6-18-12(5)14(11(4)16-18)23(21,22)17-7-10(3)13(8-17)15(19)20/h9-10,13H,6-8H2,1-5H3,(H,19,20)/t10-,13-/m1/s1
InChIKeyUJBZJSMRLCXLOB-ZWNOBZJWSA-N
XLogP1.50
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-[(3R)-1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylpiperidin-3-yl]ethanol
CID 98878106
1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonyl-N-methylpiperidin-3-amine
CID 120714713
1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105803
(3S,4S)-4-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
CID 120961700
1-ethylsulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63719633
4-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonyl-2-(1-ethylpyrazol-4-yl)morpholine
CID 129001054
N-(2-cyclopropyl-2-hydroxyethyl)-N,3,5-trimethyl-1-(2-methylpropyl)pyrazole-4-sulfonamide
CID 75477034
2-[4-(3-aminopiperidin-1-yl)sulfonyl-3,5-dimethylpyrazol-1-yl]acetic acid
CID 61403799
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-methylpropanoic acid
CID 65296103
N-(2-amino-1-cyclopropylethyl)-3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonamide
CID 120711253
4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-3-carboxylic acid
CID 63721561
3,5-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-1-(2-methylpropyl)pyrazole-4-sulfonamide
CID 84600949

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid (CID 122103858) is (3S,4S)-1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid is Cc1nn(CC(C)C)c(C)c1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is UJBZJSMRLCXLOB-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-9(2)6-18-12(5)14(11(4)16-18)23(21,22)17-7-10(3)13(8-17)15(19)20/h9-10,13H,6-8H2,1-5H3,(H,19,20)/t10-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 343.45 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).