3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)pyrazolo[1,5-b]pyridazine

C19H13ClFN3 — CID 177316412

IUPAC3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)pyrazolo[1,5-b]pyridazine
SMILESFc1ccc(-c2cnn3ncc(-c4ccc(CCl)cc4)c3c2)cc1
InChIInChI=1S/C19H13ClFN3/c20-10-13-1-3-15(4-2-13)18-12-23-24-19(18)9-16(11-22-24)14-5-7-17(21)8-6-14/h1-9,11-12H,10H2
InChIKeyVQKLBVDQLPRJKG-UHFFFAOYSA-N
MW337.79 g/mol
LogP4.94
Rot. Bonds3

About 3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)pyrazolo[1,5-b]pyridazine

3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)pyrazolo[1,5-b]pyridazine (PubChem CID 177316412) has the molecular formula C19H13ClFN3 and a molecular weight of 337.79 g/mol. Its IUPAC name is 3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)pyrazolo[1,5-b]pyridazine.

Molecular Properties

Compound Name3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)pyrazolo[1,5-b]pyridazine
PubChem CID177316412
Molecular FormulaC19H13ClFN3
Molecular Weight337.79 g/mol
Exact Mass337.08
IUPAC Name3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)pyrazolo[1,5-b]pyridazine
SMILESFc1ccc(-c2cnn3ncc(-c4ccc(CCl)cc4)c3c2)cc1
InChIInChI=1S/C19H13ClFN3/c20-10-13-1-3-15(4-2-13)18-12-23-24-19(18)9-16(11-22-24)14-5-7-17(21)8-6-14/h1-9,11-12H,10H2
InChIKeyVQKLBVDQLPRJKG-UHFFFAOYSA-N
XLogP4.94
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)pyrazolo[1,5-b]pyridazine?
The IUPAC name of 3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)pyrazolo[1,5-b]pyridazine (CID 177316412) is 3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)pyrazolo[1,5-b]pyridazine.
What is the SMILES notation for 3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)pyrazolo[1,5-b]pyridazine?
The canonical SMILES for 3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)pyrazolo[1,5-b]pyridazine is Fc1ccc(-c2cnn3ncc(-c4ccc(CCl)cc4)c3c2)cc1.
What is the InChIKey of 3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)pyrazolo[1,5-b]pyridazine?
The InChIKey is VQKLBVDQLPRJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3/c20-10-13-1-3-15(4-2-13)18-12-23-24-19(18)9-16(11-22-24)14-5-7-17(21)8-6-14/h1-9,11-12H,10H2.
What are the key properties of 3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)pyrazolo[1,5-b]pyridazine?
3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)pyrazolo[1,5-b]pyridazine has a molecular weight of 337.79 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)phenyl]-5-(4-fluorophenyl)pyrazolo[1,5-b]pyridazine is sourced from PubChem (CID 177316412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).