2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoropyrrolidin-1-yl)ethanone

C23H18ClF2N5O — CID 66576018

IUPAC2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoropyrrolidin-1-yl)ethanone
SMILESO=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCC(F)(F)C1
InChIInChI=1S/C23H18ClF2N5O/c24-19-18-20(15-7-3-1-4-8-15)29-31(13-17(32)30-12-11-23(25,26)14-30)22(18)28-27-21(19)16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKeyDGDIGOJGWXIZAF-UHFFFAOYSA-N
MW453.88 g/mol
LogP4.68
Rot. Bonds4

About 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoropyrrolidin-1-yl)ethanone

2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoropyrrolidin-1-yl)ethanone (PubChem CID 66576018) has the molecular formula C23H18ClF2N5O and a molecular weight of 453.88 g/mol. Its IUPAC name is 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoropyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoropyrrolidin-1-yl)ethanone
PubChem CID66576018
Molecular FormulaC23H18ClF2N5O
Molecular Weight453.88 g/mol
Exact Mass453.12
IUPAC Name2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoropyrrolidin-1-yl)ethanone
SMILESO=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCC(F)(F)C1
InChIInChI=1S/C23H18ClF2N5O/c24-19-18-20(15-7-3-1-4-8-15)29-31(13-17(32)30-12-11-23(25,26)14-30)22(18)28-27-21(19)16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKeyDGDIGOJGWXIZAF-UHFFFAOYSA-N
XLogP4.68
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoropyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoropyrrolidin-1-yl)ethanone (CID 66576018) is 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoropyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoropyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoropyrrolidin-1-yl)ethanone is O=C(Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21)N1CCC(F)(F)C1.
What is the InChIKey of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoropyrrolidin-1-yl)ethanone?
The InChIKey is DGDIGOJGWXIZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N5O/c24-19-18-20(15-7-3-1-4-8-15)29-31(13-17(32)30-12-11-23(25,26)14-30)22(18)28-27-21(19)16-9-5-2-6-10-16/h1-10H,11-14H2.
What are the key properties of 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoropyrrolidin-1-yl)ethanone?
2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoropyrrolidin-1-yl)ethanone has a molecular weight of 453.88 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-1-(3,3-difluoropyrrolidin-1-yl)ethanone is sourced from PubChem (CID 66576018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).