3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-methylamino]-2-methylpropanoic acid

C9H14ClN3O4S — CID 106139180

IUPAC3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)S(=O)(=O)c1c(Cl)cnn1C)C(=O)O
InChIInChI=1S/C9H14ClN3O4S/c1-6(9(14)15)5-12(2)18(16,17)8-7(10)4-11-13(8)3/h4,6H,5H2,1-3H3,(H,14,15)
InChIKeyCEZPADQQQHQOFC-UHFFFAOYSA-N
MW295.75 g/mol
LogP0.41
Rot. Bonds5

About 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-methylamino]-2-methylpropanoic acid

3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-methylamino]-2-methylpropanoic acid (PubChem CID 106139180) has the molecular formula C9H14ClN3O4S and a molecular weight of 295.75 g/mol. Its IUPAC name is 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-methylamino]-2-methylpropanoic acid
PubChem CID106139180
Molecular FormulaC9H14ClN3O4S
Molecular Weight295.75 g/mol
Exact Mass295.04
IUPAC Name3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)S(=O)(=O)c1c(Cl)cnn1C)C(=O)O
InChIInChI=1S/C9H14ClN3O4S/c1-6(9(14)15)5-12(2)18(16,17)8-7(10)4-11-13(8)3/h4,6H,5H2,1-3H3,(H,14,15)
InChIKeyCEZPADQQQHQOFC-UHFFFAOYSA-N
XLogP0.41
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-methylamino]-2-methylpropanoic acid (CID 106139180) is 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-methylamino]-2-methylpropanoic acid is CC(CN(C)S(=O)(=O)c1c(Cl)cnn1C)C(=O)O.
What is the InChIKey of 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-methylamino]-2-methylpropanoic acid?
The InChIKey is CEZPADQQQHQOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O4S/c1-6(9(14)15)5-12(2)18(16,17)8-7(10)4-11-13(8)3/h4,6H,5H2,1-3H3,(H,14,15).
What are the key properties of 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-methylamino]-2-methylpropanoic acid?
3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-methylamino]-2-methylpropanoic acid has a molecular weight of 295.75 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 106139180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).