3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one

C20H14BrFN4O — CID 163289170

IUPAC3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESO=c1cc2[nH]nc(-c3ccc(Br)cc3)c2nn1-c1c(F)cccc1C1CC1
InChIInChI=1S/C20H14BrFN4O/c21-13-8-6-12(7-9-13)18-19-16(23-24-18)10-17(27)26(25-19)20-14(11-4-5-11)2-1-3-15(20)22/h1-3,6-11,23H,4-5H2
InChIKeyAFFVLIBNBBNYEQ-UHFFFAOYSA-N
MW425.26 g/mol
LogP4.55
Rot. Bonds3

About 3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one

3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one (PubChem CID 163289170) has the molecular formula C20H14BrFN4O and a molecular weight of 425.26 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
PubChem CID163289170
Molecular FormulaC20H14BrFN4O
Molecular Weight425.26 g/mol
Exact Mass424.03
IUPAC Name3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESO=c1cc2[nH]nc(-c3ccc(Br)cc3)c2nn1-c1c(F)cccc1C1CC1
InChIInChI=1S/C20H14BrFN4O/c21-13-8-6-12(7-9-13)18-19-16(23-24-18)10-17(27)26(25-19)20-14(11-4-5-11)2-1-3-15(20)22/h1-3,6-11,23H,4-5H2
InChIKeyAFFVLIBNBBNYEQ-UHFFFAOYSA-N
XLogP4.55
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.26
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The IUPAC name of 3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one (CID 163289170) is 3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one.
What is the SMILES notation for 3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The canonical SMILES for 3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one is O=c1cc2[nH]nc(-c3ccc(Br)cc3)c2nn1-c1c(F)cccc1C1CC1.
What is the InChIKey of 3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
The InChIKey is AFFVLIBNBBNYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFN4O/c21-13-8-6-12(7-9-13)18-19-16(23-24-18)10-17(27)26(25-19)20-14(11-4-5-11)2-1-3-15(20)22/h1-3,6-11,23H,4-5H2.
What are the key properties of 3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one?
3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one has a molecular weight of 425.26 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-(2-cyclopropyl-6-fluorophenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one is sourced from PubChem (CID 163289170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).