4,5-dichloro-2-[3-chloro-4-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]phenyl]pyridazin-3-one

C19H13Cl3FN3O — CID 95099196

IUPAC4,5-dichloro-2-[3-chloro-4-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1-c1ccc(N[C@@H]2C[C@H]2c2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C19H13Cl3FN3O/c20-14-7-12(26-19(27)18(22)15(21)9-24-26)4-5-16(14)25-17-8-13(17)10-2-1-3-11(23)6-10/h1-7,9,13,17,25H,8H2/t13-,17+/m0/s1
InChIKeyQZVRPQJILFWEAO-SUMWQHHRSA-N
MW424.69 g/mol
LogP5.30
Rot. Bonds4

About 4,5-dichloro-2-[3-chloro-4-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]phenyl]pyridazin-3-one

4,5-dichloro-2-[3-chloro-4-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]phenyl]pyridazin-3-one (PubChem CID 95099196) has the molecular formula C19H13Cl3FN3O and a molecular weight of 424.69 g/mol. Its IUPAC name is 4,5-dichloro-2-[3-chloro-4-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[3-chloro-4-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]phenyl]pyridazin-3-one
PubChem CID95099196
Molecular FormulaC19H13Cl3FN3O
Molecular Weight424.69 g/mol
Exact Mass423.01
IUPAC Name4,5-dichloro-2-[3-chloro-4-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]phenyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1-c1ccc(N[C@@H]2C[C@H]2c2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C19H13Cl3FN3O/c20-14-7-12(26-19(27)18(22)15(21)9-24-26)4-5-16(14)25-17-8-13(17)10-2-1-3-11(23)6-10/h1-7,9,13,17,25H,8H2/t13-,17+/m0/s1
InChIKeyQZVRPQJILFWEAO-SUMWQHHRSA-N
XLogP5.30
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.69
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[3-chloro-4-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]phenyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[3-chloro-4-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]phenyl]pyridazin-3-one (CID 95099196) is 4,5-dichloro-2-[3-chloro-4-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]phenyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[3-chloro-4-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]phenyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[3-chloro-4-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]phenyl]pyridazin-3-one is O=c1c(Cl)c(Cl)cnn1-c1ccc(N[C@@H]2C[C@H]2c2cccc(F)c2)c(Cl)c1.
What is the InChIKey of 4,5-dichloro-2-[3-chloro-4-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]phenyl]pyridazin-3-one?
The InChIKey is QZVRPQJILFWEAO-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H13Cl3FN3O/c20-14-7-12(26-19(27)18(22)15(21)9-24-26)4-5-16(14)25-17-8-13(17)10-2-1-3-11(23)6-10/h1-7,9,13,17,25H,8H2/t13-,17+/m0/s1.
What are the key properties of 4,5-dichloro-2-[3-chloro-4-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]phenyl]pyridazin-3-one?
4,5-dichloro-2-[3-chloro-4-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]phenyl]pyridazin-3-one has a molecular weight of 424.69 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[3-chloro-4-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]amino]phenyl]pyridazin-3-one is sourced from PubChem (CID 95099196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).