2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-morpholin-4-ylethanone

C23H19ClFN5O2 — CID 66576174

IUPAC2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCOCC1
InChIInChI=1S/C23H19ClFN5O2/c24-20-19-21(16-6-8-17(25)9-7-16)28-30(14-18(31)29-10-12-32-13-11-29)23(19)27-26-22(20)15-4-2-1-3-5-15/h1-9H,10-14H2
InChIKeyQQCZNIPRDJWEAY-UHFFFAOYSA-N
MW451.89 g/mol
LogP3.81
Rot. Bonds4

About 2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-morpholin-4-ylethanone

2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 66576174) has the molecular formula C23H19ClFN5O2 and a molecular weight of 451.89 g/mol. Its IUPAC name is 2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-morpholin-4-ylethanone
PubChem CID66576174
Molecular FormulaC23H19ClFN5O2
Molecular Weight451.89 g/mol
Exact Mass451.12
IUPAC Name2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCOCC1
InChIInChI=1S/C23H19ClFN5O2/c24-20-19-21(16-6-8-17(25)9-7-16)28-30(14-18(31)29-10-12-32-13-11-29)23(19)27-26-22(20)15-4-2-1-3-5-15/h1-9H,10-14H2
InChIKeyQQCZNIPRDJWEAY-UHFFFAOYSA-N
XLogP3.81
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-morpholin-4-ylethanone (CID 66576174) is 2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-morpholin-4-ylethanone is O=C(Cn1nc(-c2ccc(F)cc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCOCC1.
What is the InChIKey of 2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is QQCZNIPRDJWEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O2/c24-20-19-21(16-6-8-17(25)9-7-16)28-30(14-18(31)29-10-12-32-13-11-29)23(19)27-26-22(20)15-4-2-1-3-5-15/h1-9H,10-14H2.
What are the key properties of 2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-morpholin-4-ylethanone?
2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 451.89 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 66576174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).