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

C23H19ClFN5O — CID 66576179

IUPAC2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCCC1
InChIInChI=1S/C23H19ClFN5O/c24-20-19-21(16-8-10-17(25)11-9-16)28-30(14-18(31)29-12-4-5-13-29)23(19)27-26-22(20)15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-14H2
InChIKeyHAKDHROGGLHUME-UHFFFAOYSA-N
MW435.89 g/mol
LogP4.58
Rot. Bonds4

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

2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 66576179) has the molecular formula C23H19ClFN5O and a molecular weight of 435.89 g/mol. Its IUPAC name is 2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID66576179
Molecular FormulaC23H19ClFN5O
Molecular Weight435.89 g/mol
Exact Mass435.13
IUPAC Name2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCCC1
InChIInChI=1S/C23H19ClFN5O/c24-20-19-21(16-8-10-17(25)11-9-16)28-30(14-18(31)29-12-4-5-13-29)23(19)27-26-22(20)15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-14H2
InChIKeyHAKDHROGGLHUME-UHFFFAOYSA-N
XLogP4.58
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 66576179) is 2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone is O=C(Cn1nc(-c2ccc(F)cc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCCC1.
What is the InChIKey of 2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is HAKDHROGGLHUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O/c24-20-19-21(16-8-10-17(25)11-9-16)28-30(14-18(31)29-12-4-5-13-29)23(19)27-26-22(20)15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-14H2.
What are the key properties of 2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 435.89 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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-pyrrolidin-1-ylethanone is sourced from PubChem (CID 66576179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).