(2S)-1-[(5-cyclopropyl-1-methylpyrazol-3-yl)methylsulfamoyl]pyrrolidine-2-carboxylic acid

C13H20N4O4S — CID 167962296

IUPAC(2S)-1-[(5-cyclopropyl-1-methylpyrazol-3-yl)methylsulfamoyl]pyrrolidine-2-carboxylic acid
SMILESCn1nc(CNS(=O)(=O)N2CCC[C@H]2C(=O)O)cc1C1CC1
InChIInChI=1S/C13H20N4O4S/c1-16-12(9-4-5-9)7-10(15-16)8-14-22(20,21)17-6-2-3-11(17)13(18)19/h7,9,11,14H,2-6,8H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyDDYXIJSSQFAQRU-NSHDSACASA-N
MW328.39 g/mol
LogP0.18
Rot. Bonds6

About (2S)-1-[(5-cyclopropyl-1-methylpyrazol-3-yl)methylsulfamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(5-cyclopropyl-1-methylpyrazol-3-yl)methylsulfamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 167962296) has the molecular formula C13H20N4O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is (2S)-1-[(5-cyclopropyl-1-methylpyrazol-3-yl)methylsulfamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(5-cyclopropyl-1-methylpyrazol-3-yl)methylsulfamoyl]pyrrolidine-2-carboxylic acid
PubChem CID167962296
Molecular FormulaC13H20N4O4S
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC Name(2S)-1-[(5-cyclopropyl-1-methylpyrazol-3-yl)methylsulfamoyl]pyrrolidine-2-carboxylic acid
SMILESCn1nc(CNS(=O)(=O)N2CCC[C@H]2C(=O)O)cc1C1CC1
InChIInChI=1S/C13H20N4O4S/c1-16-12(9-4-5-9)7-10(15-16)8-14-22(20,21)17-6-2-3-11(17)13(18)19/h7,9,11,14H,2-6,8H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyDDYXIJSSQFAQRU-NSHDSACASA-N
XLogP0.18
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-cyclopropyl-1-methylpyrazol-3-yl)methylsulfamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(5-cyclopropyl-1-methylpyrazol-3-yl)methylsulfamoyl]pyrrolidine-2-carboxylic acid (CID 167962296) is (2S)-1-[(5-cyclopropyl-1-methylpyrazol-3-yl)methylsulfamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(5-cyclopropyl-1-methylpyrazol-3-yl)methylsulfamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(5-cyclopropyl-1-methylpyrazol-3-yl)methylsulfamoyl]pyrrolidine-2-carboxylic acid is Cn1nc(CNS(=O)(=O)N2CCC[C@H]2C(=O)O)cc1C1CC1.
What is the InChIKey of (2S)-1-[(5-cyclopropyl-1-methylpyrazol-3-yl)methylsulfamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DDYXIJSSQFAQRU-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N4O4S/c1-16-12(9-4-5-9)7-10(15-16)8-14-22(20,21)17-6-2-3-11(17)13(18)19/h7,9,11,14H,2-6,8H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-1-[(5-cyclopropyl-1-methylpyrazol-3-yl)methylsulfamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(5-cyclopropyl-1-methylpyrazol-3-yl)methylsulfamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 328.39 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-cyclopropyl-1-methylpyrazol-3-yl)methylsulfamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 167962296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).