5-[1-[1-[5-[3-chloro-2-fluoro-6-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one

C27H22ClFN6O3 — CID 167422559

IUPAC5-[1-[1-[5-[3-chloro-2-fluoro-6-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(-c2cnn(C(CC3CC3)c3ccc(-c4c(-c5cnco5)ccc(Cl)c4F)c[n+]3[O-])c2)cc1=O
InChIInChI=1S/C27H22ClFN6O3/c1-33-25(36)9-18(10-31-33)19-11-32-34(13-19)23(8-16-2-3-16)22-7-4-17(14-35(22)37)26-20(24-12-30-15-38-24)5-6-21(28)27(26)29/h4-7,9-16,23H,2-3,8H2,1H3
InChIKeyLRWFHKPQYGJSFZ-UHFFFAOYSA-N
MW532.96 g/mol
LogP4.78
Rot. Bonds7

About 5-[1-[1-[5-[3-chloro-2-fluoro-6-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one

5-[1-[1-[5-[3-chloro-2-fluoro-6-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one (PubChem CID 167422559) has the molecular formula C27H22ClFN6O3 and a molecular weight of 532.96 g/mol. Its IUPAC name is 5-[1-[1-[5-[3-chloro-2-fluoro-6-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[1-[1-[5-[3-chloro-2-fluoro-6-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one
PubChem CID167422559
Molecular FormulaC27H22ClFN6O3
Molecular Weight532.96 g/mol
Exact Mass532.14
IUPAC Name5-[1-[1-[5-[3-chloro-2-fluoro-6-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(-c2cnn(C(CC3CC3)c3ccc(-c4c(-c5cnco5)ccc(Cl)c4F)c[n+]3[O-])c2)cc1=O
InChIInChI=1S/C27H22ClFN6O3/c1-33-25(36)9-18(10-31-33)19-11-32-34(13-19)23(8-16-2-3-16)22-7-4-17(14-35(22)37)26-20(24-12-30-15-38-24)5-6-21(28)27(26)29/h4-7,9-16,23H,2-3,8H2,1H3
InChIKeyLRWFHKPQYGJSFZ-UHFFFAOYSA-N
XLogP4.78
TPSA105.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.96
LogP ≤ 54.78
H-Bond Donors ≤ 50
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 5-[1-[1-[5-[3-chloro-2-fluoro-6-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one?
The IUPAC name of 5-[1-[1-[5-[3-chloro-2-fluoro-6-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one (CID 167422559) is 5-[1-[1-[5-[3-chloro-2-fluoro-6-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[1-[1-[5-[3-chloro-2-fluoro-6-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 5-[1-[1-[5-[3-chloro-2-fluoro-6-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one is Cn1ncc(-c2cnn(C(CC3CC3)c3ccc(-c4c(-c5cnco5)ccc(Cl)c4F)c[n+]3[O-])c2)cc1=O.
What is the InChIKey of 5-[1-[1-[5-[3-chloro-2-fluoro-6-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one?
The InChIKey is LRWFHKPQYGJSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN6O3/c1-33-25(36)9-18(10-31-33)19-11-32-34(13-19)23(8-16-2-3-16)22-7-4-17(14-35(22)37)26-20(24-12-30-15-38-24)5-6-21(28)27(26)29/h4-7,9-16,23H,2-3,8H2,1H3.
What are the key properties of 5-[1-[1-[5-[3-chloro-2-fluoro-6-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one?
5-[1-[1-[5-[3-chloro-2-fluoro-6-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one has a molecular weight of 532.96 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-[5-[3-chloro-2-fluoro-6-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 167422559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).