4-chloro-3-(3-fluorophenyl)-1-(2-imidazol-1-ylethyl)-5-phenylpyrazolo[3,4-c]pyridazine

C22H16ClFN6 — CID 90131804

IUPAC4-chloro-3-(3-fluorophenyl)-1-(2-imidazol-1-ylethyl)-5-phenylpyrazolo[3,4-c]pyridazine
SMILESFc1cccc(-c2nn(CCn3ccnc3)c3nnc(-c4ccccc4)c(Cl)c23)c1
InChIInChI=1S/C22H16ClFN6/c23-19-18-20(16-7-4-8-17(24)13-16)28-30(12-11-29-10-9-25-14-29)22(18)27-26-21(19)15-5-2-1-3-6-15/h1-10,13-14H,11-12H2
InChIKeyBGEQQRANOMDCNR-UHFFFAOYSA-N
MW418.86 g/mol
LogP4.85
Rot. Bonds5

About 4-chloro-3-(3-fluorophenyl)-1-(2-imidazol-1-ylethyl)-5-phenylpyrazolo[3,4-c]pyridazine

4-chloro-3-(3-fluorophenyl)-1-(2-imidazol-1-ylethyl)-5-phenylpyrazolo[3,4-c]pyridazine (PubChem CID 90131804) has the molecular formula C22H16ClFN6 and a molecular weight of 418.86 g/mol. Its IUPAC name is 4-chloro-3-(3-fluorophenyl)-1-(2-imidazol-1-ylethyl)-5-phenylpyrazolo[3,4-c]pyridazine.

Molecular Properties

Compound Name4-chloro-3-(3-fluorophenyl)-1-(2-imidazol-1-ylethyl)-5-phenylpyrazolo[3,4-c]pyridazine
PubChem CID90131804
Molecular FormulaC22H16ClFN6
Molecular Weight418.86 g/mol
Exact Mass418.11
IUPAC Name4-chloro-3-(3-fluorophenyl)-1-(2-imidazol-1-ylethyl)-5-phenylpyrazolo[3,4-c]pyridazine
SMILESFc1cccc(-c2nn(CCn3ccnc3)c3nnc(-c4ccccc4)c(Cl)c23)c1
InChIInChI=1S/C22H16ClFN6/c23-19-18-20(16-7-4-8-17(24)13-16)28-30(12-11-29-10-9-25-14-29)22(18)27-26-21(19)15-5-2-1-3-6-15/h1-10,13-14H,11-12H2
InChIKeyBGEQQRANOMDCNR-UHFFFAOYSA-N
XLogP4.85
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-fluorophenyl)-1-(2-imidazol-1-ylethyl)-5-phenylpyrazolo[3,4-c]pyridazine?
The IUPAC name of 4-chloro-3-(3-fluorophenyl)-1-(2-imidazol-1-ylethyl)-5-phenylpyrazolo[3,4-c]pyridazine (CID 90131804) is 4-chloro-3-(3-fluorophenyl)-1-(2-imidazol-1-ylethyl)-5-phenylpyrazolo[3,4-c]pyridazine.
What is the SMILES notation for 4-chloro-3-(3-fluorophenyl)-1-(2-imidazol-1-ylethyl)-5-phenylpyrazolo[3,4-c]pyridazine?
The canonical SMILES for 4-chloro-3-(3-fluorophenyl)-1-(2-imidazol-1-ylethyl)-5-phenylpyrazolo[3,4-c]pyridazine is Fc1cccc(-c2nn(CCn3ccnc3)c3nnc(-c4ccccc4)c(Cl)c23)c1.
What is the InChIKey of 4-chloro-3-(3-fluorophenyl)-1-(2-imidazol-1-ylethyl)-5-phenylpyrazolo[3,4-c]pyridazine?
The InChIKey is BGEQQRANOMDCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN6/c23-19-18-20(16-7-4-8-17(24)13-16)28-30(12-11-29-10-9-25-14-29)22(18)27-26-21(19)15-5-2-1-3-6-15/h1-10,13-14H,11-12H2.
What are the key properties of 4-chloro-3-(3-fluorophenyl)-1-(2-imidazol-1-ylethyl)-5-phenylpyrazolo[3,4-c]pyridazine?
4-chloro-3-(3-fluorophenyl)-1-(2-imidazol-1-ylethyl)-5-phenylpyrazolo[3,4-c]pyridazine has a molecular weight of 418.86 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-fluorophenyl)-1-(2-imidazol-1-ylethyl)-5-phenylpyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 90131804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).