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

C24H21ClFN9O — CID 164607231

IUPAC5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
SMILESCn1nccc1-c1cnn([C@H](CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIInChI=1S/C24H21ClFN9O/c1-32-19(8-9-28-32)17-11-29-33(12-17)22(10-15-2-3-15)20-6-4-16(13-35(20)36)23-21(34-14-27-30-31-34)7-5-18(25)24(23)26/h4-9,11-15,22H,2-3,10H2,1H3/t22-/m1/s1
InChIKeyDMOBSIYHBZREAR-JOCHJYFZSA-N
MW505.95 g/mol
LogP3.74
Rot. Bonds7

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

5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium (PubChem CID 164607231) has the molecular formula C24H21ClFN9O and a molecular weight of 505.95 g/mol. Its IUPAC name is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
PubChem CID164607231
Molecular FormulaC24H21ClFN9O
Molecular Weight505.95 g/mol
Exact Mass505.15
IUPAC Name5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
SMILESCn1nccc1-c1cnn([C@H](CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1
InChIInChI=1S/C24H21ClFN9O/c1-32-19(8-9-28-32)17-11-29-33(12-17)22(10-15-2-3-15)20-6-4-16(13-35(20)36)23-21(34-14-27-30-31-34)7-5-18(25)24(23)26/h4-9,11-15,22H,2-3,10H2,1H3/t22-/m1/s1
InChIKeyDMOBSIYHBZREAR-JOCHJYFZSA-N
XLogP3.74
TPSA106.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.95
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[(1R)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-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-[(1R)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?
The IUPAC name of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium (CID 164607231) is 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium is Cn1nccc1-c1cnn([C@H](CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1.
What is the InChIKey of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?
The InChIKey is DMOBSIYHBZREAR-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H21ClFN9O/c1-32-19(8-9-28-32)17-11-29-33(12-17)22(10-15-2-3-15)20-6-4-16(13-35(20)36)23-21(34-14-27-30-31-34)7-5-18(25)24(23)26/h4-9,11-15,22H,2-3,10H2,1H3/t22-/m1/s1.
What are the key properties of 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium?
5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium has a molecular weight of 505.95 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2-[(1R)-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 164607231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).