5-[1-[(1S)-1-[4-chloro-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one

C25H21Cl2FN9O2+ — CID 170422293

IUPAC5-[1-[(1S)-1-[4-chloro-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(-c2cnn([C@@H](CC3CC3)c3cc(Cl)c(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3O)c2)cc1=O
InChIInChI=1S/C25H21Cl2FN9O2/c1-34-23(38)7-15(9-30-34)16-10-31-35(11-16)21(6-14-2-3-14)22-8-19(27)17(12-37(22)39)24-20(36-13-29-32-33-36)5-4-18(26)25(24)28/h4-5,7-14,21,39H,2-3,6H2,1H3/q+1/t21-/m0/s1
InChIKeyZSVBTGSXBCNFOF-NRFANRHFSA-N
MW569.41 g/mol
LogP3.65
Rot. Bonds7

About 5-[1-[(1S)-1-[4-chloro-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one

5-[1-[(1S)-1-[4-chloro-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one (PubChem CID 170422293) has the molecular formula C25H21Cl2FN9O2+ and a molecular weight of 569.41 g/mol. Its IUPAC name is 5-[1-[(1S)-1-[4-chloro-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[1-[(1S)-1-[4-chloro-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one
PubChem CID170422293
Molecular FormulaC25H21Cl2FN9O2+
Molecular Weight569.41 g/mol
Exact Mass568.12
IUPAC Name5-[1-[(1S)-1-[4-chloro-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(-c2cnn([C@@H](CC3CC3)c3cc(Cl)c(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3O)c2)cc1=O
InChIInChI=1S/C25H21Cl2FN9O2/c1-34-23(38)7-15(9-30-34)16-10-31-35(11-16)21(6-14-2-3-14)22-8-19(27)17(12-37(22)39)24-20(36-13-29-32-33-36)5-4-18(26)25(24)28/h4-5,7-14,21,39H,2-3,6H2,1H3/q+1/t21-/m0/s1
InChIKeyZSVBTGSXBCNFOF-NRFANRHFSA-N
XLogP3.65
TPSA120.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', '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-[(1S)-1-[4-chloro-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one?
The IUPAC name of 5-[1-[(1S)-1-[4-chloro-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one (CID 170422293) is 5-[1-[(1S)-1-[4-chloro-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[1-[(1S)-1-[4-chloro-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 5-[1-[(1S)-1-[4-chloro-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one is Cn1ncc(-c2cnn([C@@H](CC3CC3)c3cc(Cl)c(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3O)c2)cc1=O.
What is the InChIKey of 5-[1-[(1S)-1-[4-chloro-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one?
The InChIKey is ZSVBTGSXBCNFOF-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21Cl2FN9O2/c1-34-23(38)7-15(9-30-34)16-10-31-35(11-16)21(6-14-2-3-14)22-8-19(27)17(12-37(22)39)24-20(36-13-29-32-33-36)5-4-18(26)25(24)28/h4-5,7-14,21,39H,2-3,6H2,1H3/q+1/t21-/m0/s1.
What are the key properties of 5-[1-[(1S)-1-[4-chloro-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one?
5-[1-[(1S)-1-[4-chloro-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one has a molecular weight of 569.41 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(1S)-1-[4-chloro-5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 170422293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).