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

C21H19ClN4O — CID 66576257

IUPAC1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21
InChIInChI=1S/C21H19ClN4O/c1-21(2,27)13-26-20-16(18(25-26)14-9-5-3-6-10-14)17(22)19(23-24-20)15-11-7-4-8-12-15/h3-12,27H,13H2,1-2H3
InChIKeyTVNSCKMVODVWRS-UHFFFAOYSA-N
MW378.86 g/mol
LogP4.58
Rot. Bonds4

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

1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-2-methylpropan-2-ol (PubChem CID 66576257) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is 1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-2-methylpropan-2-ol
PubChem CID66576257
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC Name1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21
InChIInChI=1S/C21H19ClN4O/c1-21(2,27)13-26-20-16(18(25-26)14-9-5-3-6-10-14)17(22)19(23-24-20)15-11-7-4-8-12-15/h3-12,27H,13H2,1-2H3
InChIKeyTVNSCKMVODVWRS-UHFFFAOYSA-N
XLogP4.58
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-2-methylpropan-2-ol?
The IUPAC name of 1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-2-methylpropan-2-ol (CID 66576257) is 1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-2-methylpropan-2-ol?
The canonical SMILES for 1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-2-methylpropan-2-ol is CC(C)(O)Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21.
What is the InChIKey of 1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-2-methylpropan-2-ol?
The InChIKey is TVNSCKMVODVWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c1-21(2,27)13-26-20-16(18(25-26)14-9-5-3-6-10-14)17(22)19(23-24-20)15-11-7-4-8-12-15/h3-12,27H,13H2,1-2H3.
What are the key properties of 1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-2-methylpropan-2-ol?
1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-2-methylpropan-2-ol has a molecular weight of 378.86 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-2-methylpropan-2-ol is sourced from PubChem (CID 66576257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).