7-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]heptanoic acid

C13H23N3O4S — CID 43241419

IUPAC7-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]heptanoic acid
SMILESCc1nn(C)c(C)c1S(=O)(=O)NCCCCCCC(=O)O
InChIInChI=1S/C13H23N3O4S/c1-10-13(11(2)16(3)15-10)21(19,20)14-9-7-5-4-6-8-12(17)18/h14H,4-9H2,1-3H3,(H,17,18)
InChIKeyYOEXDZBTJKQXFL-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.35
Rot. Bonds9

About 7-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]heptanoic acid

7-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]heptanoic acid (PubChem CID 43241419) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 7-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]heptanoic acid.

Molecular Properties

Compound Name7-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]heptanoic acid
PubChem CID43241419
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name7-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]heptanoic acid
SMILESCc1nn(C)c(C)c1S(=O)(=O)NCCCCCCC(=O)O
InChIInChI=1S/C13H23N3O4S/c1-10-13(11(2)16(3)15-10)21(19,20)14-9-7-5-4-6-8-12(17)18/h14H,4-9H2,1-3H3,(H,17,18)
InChIKeyYOEXDZBTJKQXFL-UHFFFAOYSA-N
XLogP1.35
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3,5-trimethyl-N-(7-oxooctyl)pyrazole-4-sulfonamide
CID 126821597
2-[[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]acetyl]amino]acetic acid
CID 43387800
1,3,5-trimethyl-N-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
CID 62658927
1,3,5-trimethyl-N-(3-propan-2-yloxypropyl)pyrazole-4-sulfonamide
CID 19684327
1,3,5-trimethyl-N-[3-(3-methylpyrazol-1-yl)propyl]pyrazole-4-sulfonamide
CID 22207301
1,3,5-trimethyl-N-[2-(propylamino)ethyl]pyrazole-4-sulfonamide
CID 55100929
4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid
CID 43091508
1,3,5-trimethyl-N-prop-2-ynylpyrazole-4-sulfonamide
CID 55028509
3-[propan-2-yl-[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoyl]amino]propanoic acid
CID 119207278
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 22207448
7-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonylamino]heptanoic acid
CID 43244912
3-[4-(3-hydroxybutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]propanoic acid
CID 64927715

Frequently Asked Questions

What is the IUPAC name of 7-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]heptanoic acid?
The IUPAC name of 7-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]heptanoic acid (CID 43241419) is 7-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]heptanoic acid.
What is the SMILES notation for 7-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]heptanoic acid?
The canonical SMILES for 7-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]heptanoic acid is Cc1nn(C)c(C)c1S(=O)(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]heptanoic acid?
The InChIKey is YOEXDZBTJKQXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-10-13(11(2)16(3)15-10)21(19,20)14-9-7-5-4-6-8-12(17)18/h14H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 7-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]heptanoic acid?
7-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]heptanoic acid has a molecular weight of 317.41 g/mol, XLogP of 1.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]heptanoic acid is sourced from PubChem (CID 43241419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).