Skip to content

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium

C25H23ClFN9O2 — CID 167422421

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium
SMILESCOc1cc([C@H](CC2CC2)n2cc(-c3ccnn3C)cn2)[n+]([O-])cc1-c1c(-n2cnnn2)ccc(Cl)c1F
InChIInChI=1S/C25H23ClFN9O2/c1-33-19(7-8-29-33)16-11-30-34(12-16)21(9-15-3-4-15)22-10-23(38-2)17(13-36(22)37)24-20(35-14-28-31-32-35)6-5-18(26)25(24)27/h5-8,10-15,21H,3-4,9H2,1-2H3/t21-/m0/s1
InChIKeyVYARZLOEPJZGMZ-NRFANRHFSA-N
MW535.97 g/mol
LogP3.75
Rot. Bonds8

About 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium (PubChem CID 167422421) has the molecular formula C25H23ClFN9O2 and a molecular weight of 535.97 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium
PubChem CID167422421
Molecular FormulaC25H23ClFN9O2
Molecular Weight535.97 g/mol
Exact Mass535.16
IUPAC Name5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium
SMILESCOc1cc([C@H](CC2CC2)n2cc(-c3ccnn3C)cn2)[n+]([O-])cc1-c1c(-n2cnnn2)ccc(Cl)c1F
InChIInChI=1S/C25H23ClFN9O2/c1-33-19(7-8-29-33)16-11-30-34(12-16)21(9-15-3-4-15)22-10-23(38-2)17(13-36(22)37)24-20(35-14-28-31-32-35)6-5-18(26)25(24)27/h5-8,10-15,21H,3-4,9H2,1-2H3/t21-/m0/s1
InChIKeyVYARZLOEPJZGMZ-NRFANRHFSA-N
XLogP3.75
TPSA115.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.97
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium?
The IUPAC name of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium (CID 167422421) is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium.
What is the SMILES notation for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium?
The canonical SMILES for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium is COc1cc([C@H](CC2CC2)n2cc(-c3ccnn3C)cn2)[n+]([O-])cc1-c1c(-n2cnnn2)ccc(Cl)c1F.
What is the InChIKey of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium?
The InChIKey is VYARZLOEPJZGMZ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23ClFN9O2/c1-33-19(7-8-29-33)16-11-30-34(12-16)21(9-15-3-4-15)22-10-23(38-2)17(13-36(22)37)24-20(35-14-28-31-32-35)6-5-18(26)25(24)27/h5-8,10-15,21H,3-4,9H2,1-2H3/t21-/m0/s1.
What are the key properties of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium?
5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium has a molecular weight of 535.97 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1S)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-4-methoxy-1-oxidopyridin-1-ium is sourced from PubChem (CID 167422421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.