5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1-(difluoromethyl)pyrazole-4-carbonitrile

C25H18ClF3N10O — CID 175858231

About 5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1-(difluoromethyl)pyrazole-4-carbonitrile

5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1-(difluoromethyl)pyrazole-4-carbonitrile (PubChem CID 175858231) has the molecular formula C25H18ClF3N10O and a molecular weight of 566.94 g/mol. Its IUPAC name is 5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1-(difluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1-(difluoromethyl)pyrazole-4-carbonitrile
• PubChem CID: 175858231
• Molecular Formula: C25H18ClF3N10O
• Molecular Weight: 566.94 g/mol
• Exact Mass: 566.13
• IUPAC Name: 5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1-(difluoromethyl)pyrazole-4-carbonitrile
• SMILES: N#Cc1cnn(C(F)F)c1-c1cnn([C@@H](CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1
• InChI: InChI=1S/C25H18ClF3N10O/c26-18-4-6-20(37-13-31-34-35-37)22(23(18)27)15-3-5-19(38(40)12-15)21(7-14-1-2-14)36-11-17(10-32-36)24-16(8-30)9-33-39(24)25(28)29/h3-6,9-14,21,25H,1-2,7H2/t21-/m0/s1
• InChIKey: RQAOUWAEYFTTBM-NRFANRHFSA-N
• XLogP: 4.47
• TPSA: 129.97 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.94
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1-(difluoromethyl)pyrazole-4-carbonitrile?

The IUPAC name of 5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1-(difluoromethyl)pyrazole-4-carbonitrile (CID 175858231) is 5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1-(difluoromethyl)pyrazole-4-carbonitrile.

What is the SMILES notation for 5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1-(difluoromethyl)pyrazole-4-carbonitrile?

The canonical SMILES for 5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1-(difluoromethyl)pyrazole-4-carbonitrile is N#Cc1cnn(C(F)F)c1-c1cnn([C@@H](CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1.

What is the InChIKey of 5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1-(difluoromethyl)pyrazole-4-carbonitrile?

The InChIKey is RQAOUWAEYFTTBM-NRFANRHFSA-N. The full InChI is InChI=1S/C25H18ClF3N10O/c26-18-4-6-20(37-13-31-34-35-37)22(23(18)27)15-3-5-19(38(40)12-15)21(7-14-1-2-14)36-11-17(10-32-36)24-16(8-30)9-33-39(24)25(28)29/h3-6,9-14,21,25H,1-2,7H2/t21-/m0/s1.

What are the key properties of 5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1-(difluoromethyl)pyrazole-4-carbonitrile?

5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1-(difluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 566.94 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(1S)-1-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-1-(difluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 175858231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).