3-(azepan-1-ylsulfonyl)-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid

C20H21N3O4S — CID 56918223

IUPAC3-(azepan-1-ylsulfonyl)-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid
SMILESO=C(O)c1cc(-c2cccc3ccnn23)cc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H21N3O4S/c24-20(25)16-12-15(19-7-5-6-17-8-9-21-23(17)19)13-18(14-16)28(26,27)22-10-3-1-2-4-11-22/h5-9,12-14H,1-4,10-11H2,(H,24,25)
InChIKeyAYFDCOZRNSGBJR-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.26
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid

3-(azepan-1-ylsulfonyl)-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid (PubChem CID 56918223) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid
PubChem CID56918223
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name3-(azepan-1-ylsulfonyl)-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid
SMILESO=C(O)c1cc(-c2cccc3ccnn23)cc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H21N3O4S/c24-20(25)16-12-15(19-7-5-6-17-8-9-21-23(17)19)13-18(14-16)28(26,27)22-10-3-1-2-4-11-22/h5-9,12-14H,1-4,10-11H2,(H,24,25)
InChIKeyAYFDCOZRNSGBJR-UHFFFAOYSA-N
XLogP3.26
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid (CID 56918223) is 3-(azepan-1-ylsulfonyl)-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid is O=C(O)c1cc(-c2cccc3ccnn23)cc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid?
The InChIKey is AYFDCOZRNSGBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-20(25)16-12-15(19-7-5-6-17-8-9-21-23(17)19)13-18(14-16)28(26,27)22-10-3-1-2-4-11-22/h5-9,12-14H,1-4,10-11H2,(H,24,25).
What are the key properties of 3-(azepan-1-ylsulfonyl)-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid?
3-(azepan-1-ylsulfonyl)-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid has a molecular weight of 399.47 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid is sourced from PubChem (CID 56918223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).