5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrazole-4-carboxylic acid

C9H12N4O5S — CID 63002352

IUPAC5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrazole-4-carboxylic acid
SMILESO=C1CCN(S(=O)(=O)c2[nH]ncc2C(=O)O)CCN1
InChIInChI=1S/C9H12N4O5S/c14-7-1-3-13(4-2-10-7)19(17,18)8-6(9(15)16)5-11-12-8/h5H,1-4H2,(H,10,14)(H,11,12)(H,15,16)
InChIKeyWHGDZHFTMZSCGM-UHFFFAOYSA-N
MW288.28 g/mol
LogP-1.38
Rot. Bonds3

About 5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrazole-4-carboxylic acid

5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrazole-4-carboxylic acid (PubChem CID 63002352) has the molecular formula C9H12N4O5S and a molecular weight of 288.28 g/mol. Its IUPAC name is 5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrazole-4-carboxylic acid
PubChem CID63002352
Molecular FormulaC9H12N4O5S
Molecular Weight288.28 g/mol
Exact Mass288.05
IUPAC Name5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrazole-4-carboxylic acid
SMILESO=C1CCN(S(=O)(=O)c2[nH]ncc2C(=O)O)CCN1
InChIInChI=1S/C9H12N4O5S/c14-7-1-3-13(4-2-10-7)19(17,18)8-6(9(15)16)5-11-12-8/h5H,1-4H2,(H,10,14)(H,11,12)(H,15,16)
InChIKeyWHGDZHFTMZSCGM-UHFFFAOYSA-N
XLogP-1.38
TPSA132.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrazole-4-carboxylic acid (CID 63002352) is 5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrazole-4-carboxylic acid is O=C1CCN(S(=O)(=O)c2[nH]ncc2C(=O)O)CCN1.
What is the InChIKey of 5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrazole-4-carboxylic acid?
The InChIKey is WHGDZHFTMZSCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O5S/c14-7-1-3-13(4-2-10-7)19(17,18)8-6(9(15)16)5-11-12-8/h5H,1-4H2,(H,10,14)(H,11,12)(H,15,16).
What are the key properties of 5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrazole-4-carboxylic acid?
5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrazole-4-carboxylic acid has a molecular weight of 288.28 g/mol, XLogP of -1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 63002352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).