5-(1,4-oxazepan-4-ylsulfonyl)-1H-pyrazole-4-carboxylic acid

C9H13N3O5S — CID 62988685

IUPAC5-(1,4-oxazepan-4-ylsulfonyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1S(=O)(=O)N1CCCOCC1
InChIInChI=1S/C9H13N3O5S/c13-9(14)7-6-10-11-8(7)18(15,16)12-2-1-4-17-5-3-12/h6H,1-5H2,(H,10,11)(H,13,14)
InChIKeyPOBYHDCYDSGUSQ-UHFFFAOYSA-N
MW275.29 g/mol
LogP-0.48
Rot. Bonds3

About 5-(1,4-oxazepan-4-ylsulfonyl)-1H-pyrazole-4-carboxylic acid

5-(1,4-oxazepan-4-ylsulfonyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 62988685) has the molecular formula C9H13N3O5S and a molecular weight of 275.29 g/mol. Its IUPAC name is 5-(1,4-oxazepan-4-ylsulfonyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1,4-oxazepan-4-ylsulfonyl)-1H-pyrazole-4-carboxylic acid
PubChem CID62988685
Molecular FormulaC9H13N3O5S
Molecular Weight275.29 g/mol
Exact Mass275.06
IUPAC Name5-(1,4-oxazepan-4-ylsulfonyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1S(=O)(=O)N1CCCOCC1
InChIInChI=1S/C9H13N3O5S/c13-9(14)7-6-10-11-8(7)18(15,16)12-2-1-4-17-5-3-12/h6H,1-5H2,(H,10,11)(H,13,14)
InChIKeyPOBYHDCYDSGUSQ-UHFFFAOYSA-N
XLogP-0.48
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 63158855
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5-[(3R)-3-methylmorpholin-4-yl]sulfonyl-1H-pyrazole-4-carboxylic acid
CID 93350476
5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-1H-pyrazole-4-carboxylic acid
CID 114408294
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CID 71794413
5-(3-acetamidopiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylic acid
CID 60951312
5-(4-methyl-3-oxopiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylic acid
CID 64680693
5-(3-morpholin-4-ylpropylsulfamoyl)-1H-pyrazole-4-carboxylic acid
CID 60912033
4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 102931217
2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 62988361
5-(1-morpholin-4-ylpropan-2-ylsulfamoyl)-1H-pyrazole-4-carboxylic acid
CID 60912163
5-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylic acid
CID 60950937

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-oxazepan-4-ylsulfonyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(1,4-oxazepan-4-ylsulfonyl)-1H-pyrazole-4-carboxylic acid (CID 62988685) is 5-(1,4-oxazepan-4-ylsulfonyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(1,4-oxazepan-4-ylsulfonyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(1,4-oxazepan-4-ylsulfonyl)-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1S(=O)(=O)N1CCCOCC1.
What is the InChIKey of 5-(1,4-oxazepan-4-ylsulfonyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is POBYHDCYDSGUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5S/c13-9(14)7-6-10-11-8(7)18(15,16)12-2-1-4-17-5-3-12/h6H,1-5H2,(H,10,11)(H,13,14).
What are the key properties of 5-(1,4-oxazepan-4-ylsulfonyl)-1H-pyrazole-4-carboxylic acid?
5-(1,4-oxazepan-4-ylsulfonyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 275.29 g/mol, XLogP of -0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-oxazepan-4-ylsulfonyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 62988685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).