3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-3-yl]benzoic acid

C25H18ClN7O3 — CID 165172132

IUPAC3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccn(C3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)n2)c1
InChIInChI=1S/C25H18ClN7O3/c26-19-5-7-22(32-14-27-29-30-32)20(12-19)18-11-16-4-6-23(24(16)33(36)13-18)31-9-8-21(28-31)15-2-1-3-17(10-15)25(34)35/h1-3,5,7-14,23H,4,6H2,(H,34,35)
InChIKeyUKPMDEWTNMGVFV-UHFFFAOYSA-N
MW499.92 g/mol
LogP3.71
Rot. Bonds5

About 3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-3-yl]benzoic acid

3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-3-yl]benzoic acid (PubChem CID 165172132) has the molecular formula C25H18ClN7O3 and a molecular weight of 499.92 g/mol. Its IUPAC name is 3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-3-yl]benzoic acid
PubChem CID165172132
Molecular FormulaC25H18ClN7O3
Molecular Weight499.92 g/mol
Exact Mass499.12
IUPAC Name3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccn(C3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)n2)c1
InChIInChI=1S/C25H18ClN7O3/c26-19-5-7-22(32-14-27-29-30-32)20(12-19)18-11-16-4-6-23(24(16)33(36)13-18)31-9-8-21(28-31)15-2-1-3-17(10-15)25(34)35/h1-3,5,7-14,23H,4,6H2,(H,34,35)
InChIKeyUKPMDEWTNMGVFV-UHFFFAOYSA-N
XLogP3.71
TPSA125.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.92
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-3-yl]benzoic acid (CID 165172132) is 3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-3-yl]benzoic acid is O=C(O)c1cccc(-c2ccn(C3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)n2)c1.
What is the InChIKey of 3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-3-yl]benzoic acid?
The InChIKey is UKPMDEWTNMGVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN7O3/c26-19-5-7-22(32-14-27-29-30-32)20(12-19)18-11-16-4-6-23(24(16)33(36)13-18)31-9-8-21(28-31)15-2-1-3-17(10-15)25(34)35/h1-3,5,7-14,23H,4,6H2,(H,34,35).
What are the key properties of 3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-3-yl]benzoic acid?
3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-3-yl]benzoic acid has a molecular weight of 499.92 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-7-yl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 165172132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).