3-[(4-methoxy-4-oxobutyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid

C9H13N3O6S — CID 64526524

IUPAC3-[(4-methoxy-4-oxobutyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid
SMILESCOC(=O)CCCS(=O)(=O)Nc1cc(C(=O)O)[nH]n1
InChIInChI=1S/C9H13N3O6S/c1-18-8(13)3-2-4-19(16,17)12-7-5-6(9(14)15)10-11-7/h5H,2-4H2,1H3,(H,14,15)(H2,10,11,12)
InChIKeyCSTWOTOFCRPNHU-UHFFFAOYSA-N
MW291.29 g/mol
LogP-0.20
Rot. Bonds7

About 3-[(4-methoxy-4-oxobutyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid

3-[(4-methoxy-4-oxobutyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid (PubChem CID 64526524) has the molecular formula C9H13N3O6S and a molecular weight of 291.29 g/mol. Its IUPAC name is 3-[(4-methoxy-4-oxobutyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methoxy-4-oxobutyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid
PubChem CID64526524
Molecular FormulaC9H13N3O6S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name3-[(4-methoxy-4-oxobutyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid
SMILESCOC(=O)CCCS(=O)(=O)Nc1cc(C(=O)O)[nH]n1
InChIInChI=1S/C9H13N3O6S/c1-18-8(13)3-2-4-19(16,17)12-7-5-6(9(14)15)10-11-7/h5H,2-4H2,1H3,(H,14,15)(H2,10,11,12)
InChIKeyCSTWOTOFCRPNHU-UHFFFAOYSA-N
XLogP-0.20
TPSA138.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-4-oxobutyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[(4-methoxy-4-oxobutyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid (CID 64526524) is 3-[(4-methoxy-4-oxobutyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[(4-methoxy-4-oxobutyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[(4-methoxy-4-oxobutyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid is COC(=O)CCCS(=O)(=O)Nc1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-[(4-methoxy-4-oxobutyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is CSTWOTOFCRPNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O6S/c1-18-8(13)3-2-4-19(16,17)12-7-5-6(9(14)15)10-11-7/h5H,2-4H2,1H3,(H,14,15)(H2,10,11,12).
What are the key properties of 3-[(4-methoxy-4-oxobutyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid?
3-[(4-methoxy-4-oxobutyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 291.29 g/mol, XLogP of -0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-4-oxobutyl)sulfonylamino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 64526524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).