1-[2-(2-chlorophenyl)-3-phenylpyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol

C28H24ClN5O — CID 11329147

IUPAC1-[2-(2-chlorophenyl)-3-phenylpyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol
SMILESOC1(c2ccccc2)CCN(c2nncc3c(-c4ccccc4)n(-c4ccccc4Cl)nc23)CC1
InChIInChI=1S/C28H24ClN5O/c29-23-13-7-8-14-24(23)34-26(20-9-3-1-4-10-20)22-19-30-31-27(25(22)32-34)33-17-15-28(35,16-18-33)21-11-5-2-6-12-21/h1-14,19,35H,15-18H2
InChIKeyQFZZZUOTJKGLEY-UHFFFAOYSA-N
MW481.99 g/mol
LogP5.62
Rot. Bonds4

About 1-[2-(2-chlorophenyl)-3-phenylpyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol

1-[2-(2-chlorophenyl)-3-phenylpyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol (PubChem CID 11329147) has the molecular formula C28H24ClN5O and a molecular weight of 481.99 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-3-phenylpyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-3-phenylpyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol
PubChem CID11329147
Molecular FormulaC28H24ClN5O
Molecular Weight481.99 g/mol
Exact Mass481.17
IUPAC Name1-[2-(2-chlorophenyl)-3-phenylpyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol
SMILESOC1(c2ccccc2)CCN(c2nncc3c(-c4ccccc4)n(-c4ccccc4Cl)nc23)CC1
InChIInChI=1S/C28H24ClN5O/c29-23-13-7-8-14-24(23)34-26(20-9-3-1-4-10-20)22-19-30-31-27(25(22)32-34)33-17-15-28(35,16-18-33)21-11-5-2-6-12-21/h1-14,19,35H,15-18H2
InChIKeyQFZZZUOTJKGLEY-UHFFFAOYSA-N
XLogP5.62
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.99
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-3-phenylpyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol?
The IUPAC name of 1-[2-(2-chlorophenyl)-3-phenylpyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol (CID 11329147) is 1-[2-(2-chlorophenyl)-3-phenylpyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-3-phenylpyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol?
The canonical SMILES for 1-[2-(2-chlorophenyl)-3-phenylpyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol is OC1(c2ccccc2)CCN(c2nncc3c(-c4ccccc4)n(-c4ccccc4Cl)nc23)CC1.
What is the InChIKey of 1-[2-(2-chlorophenyl)-3-phenylpyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol?
The InChIKey is QFZZZUOTJKGLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O/c29-23-13-7-8-14-24(23)34-26(20-9-3-1-4-10-20)22-19-30-31-27(25(22)32-34)33-17-15-28(35,16-18-33)21-11-5-2-6-12-21/h1-14,19,35H,15-18H2.
What are the key properties of 1-[2-(2-chlorophenyl)-3-phenylpyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol?
1-[2-(2-chlorophenyl)-3-phenylpyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol has a molecular weight of 481.99 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-3-phenylpyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol is sourced from PubChem (CID 11329147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).