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

C23H19ClFN5O — CID 66576178

IUPAC2-[4-chloro-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cn1nc(-c2cccc(F)c2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCCC1
InChIInChI=1S/C23H19ClFN5O/c24-20-19-21(16-9-6-10-17(25)13-16)28-30(14-18(31)29-11-4-5-12-29)23(19)27-26-22(20)15-7-2-1-3-8-15/h1-3,6-10,13H,4-5,11-12,14H2
InChIKeyGKYDZPZAXDUJAR-UHFFFAOYSA-N
MW435.89 g/mol
LogP4.58
Rot. Bonds4

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

2-[4-chloro-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 66576178) has the molecular formula C23H19ClFN5O and a molecular weight of 435.89 g/mol. Its IUPAC name is 2-[4-chloro-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-chloro-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID66576178
Molecular FormulaC23H19ClFN5O
Molecular Weight435.89 g/mol
Exact Mass435.13
IUPAC Name2-[4-chloro-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cn1nc(-c2cccc(F)c2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCCC1
InChIInChI=1S/C23H19ClFN5O/c24-20-19-21(16-9-6-10-17(25)13-16)28-30(14-18(31)29-11-4-5-12-29)23(19)27-26-22(20)15-7-2-1-3-8-15/h1-3,6-10,13H,4-5,11-12,14H2
InChIKeyGKYDZPZAXDUJAR-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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Related Compounds

BF-844
CID 66576257
US11597728, Example 60
CID 168058515
2-(4-chloro-3,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-1-yl)acetic acid
CID 66575782
2-(4-chloro-3,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-1-yl)ethan-1-ol
CID 66576724
1-{4-[3-Amino-4-(2-chlorophenyl)-2-methyl-2H-pyrazolo[3,4-D]pyrimidin-6-YL]piperazin-1-YL}ethan-1-one
CID 42667813
2-(4-chloro-3,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-1-yl)-1-(4-(2,2,2-trifluoroethyl)piperazin-1-yl)ethanone
CID 66575936
2-(4-chloro-3,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoropyrrolidin-1-yl)ethanone
CID 66576018
2-(4-chloro-3-(4-fluorophenyl)-5-phenyl-1H-pyrazolo[3,4-c]pyridazin-1-yl)-1-morpholinoethanone
CID 66576174
2-(4-chloro-3-(3-fluorophenyl)-5-phenyl-1H-pyrazolo[3,4-c]pyridazin-1-yl)-1-morpholinoethanone
CID 66576175
2-(4-chloro-3-(4-fluorophenyl)-5-phenyl-1H-pyrazolo[3,4-c]pyridazin-1-yl)ethanol
CID 66576176
4-(2-(4-chloro-3-(4-fluorophenyl)-5-phenyl-1H-pyrazolo[3,4-c]pyridazin-1-yl)ethyl)morpholine
CID 66576177
2-[4-Chloro-3-(4-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 66576179

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-chloro-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 66576178) is 2-[4-chloro-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-chloro-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-chloro-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone is O=C(Cn1nc(-c2cccc(F)c2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCCC1.
What is the InChIKey of 2-[4-chloro-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is GKYDZPZAXDUJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O/c24-20-19-21(16-9-6-10-17(25)13-16)28-30(14-18(31)29-11-4-5-12-29)23(19)27-26-22(20)15-7-2-1-3-8-15/h1-3,6-10,13H,4-5,11-12,14H2.
What are the key properties of 2-[4-chloro-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-chloro-3-(3-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-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 66576178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).