2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]propanoic acid

C15H19N3O4S — CID 3238978

IUPAC2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]propanoic acid
SMILESCc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C15H19N3O4S/c1-9-5-7-13(8-6-9)18(12(4)15(19)20)23(21,22)14-10(2)16-17-11(14)3/h5-8,12H,1-4H3,(H,16,17)(H,19,20)
InChIKeyBBGXIIXLBAVXLO-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.00
Rot. Bonds5

About 2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]propanoic acid

2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]propanoic acid (PubChem CID 3238978) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]propanoic acid.

Molecular Properties

Compound Name2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]propanoic acid
PubChem CID3238978
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]propanoic acid
SMILESCc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C15H19N3O4S/c1-9-5-7-13(8-6-9)18(12(4)15(19)20)23(21,22)14-10(2)16-17-11(14)3/h5-8,12H,1-4H3,(H,16,17)(H,19,20)
InChIKeyBBGXIIXLBAVXLO-UHFFFAOYSA-N
XLogP2.00
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]propanoic acid?
The IUPAC name of 2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]propanoic acid (CID 3238978) is 2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]propanoic acid.
What is the SMILES notation for 2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]propanoic acid?
The canonical SMILES for 2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]propanoic acid is Cc1ccc(N(C(C)C(=O)O)S(=O)(=O)c2c(C)n[nH]c2C)cc1.
What is the InChIKey of 2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]propanoic acid?
The InChIKey is BBGXIIXLBAVXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-9-5-7-13(8-6-9)18(12(4)15(19)20)23(21,22)14-10(2)16-17-11(14)3/h5-8,12H,1-4H3,(H,16,17)(H,19,20).
What are the key properties of 2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]propanoic acid?
2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]propanoic acid has a molecular weight of 337.40 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]propanoic acid is sourced from PubChem (CID 3238978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).