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

C29H26ClN5O — CID 11156193

IUPAC1-[2-(2-chlorophenyl)-3-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol
SMILESCc1ccc(-c2c3cnnc(N4CCC(O)(c5ccccc5)CC4)c3nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C29H26ClN5O/c1-20-11-13-21(14-12-20)27-23-19-31-32-28(26(23)33-35(27)25-10-6-5-9-24(25)30)34-17-15-29(36,16-18-34)22-7-3-2-4-8-22/h2-14,19,36H,15-18H2,1H3
InChIKeyKIKYNLOWWTVAQA-UHFFFAOYSA-N
MW496.01 g/mol
LogP5.93
Rot. Bonds4

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

1-[2-(2-chlorophenyl)-3-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol (PubChem CID 11156193) has the molecular formula C29H26ClN5O and a molecular weight of 496.01 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-3-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-3-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol
PubChem CID11156193
Molecular FormulaC29H26ClN5O
Molecular Weight496.01 g/mol
Exact Mass495.18
IUPAC Name1-[2-(2-chlorophenyl)-3-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol
SMILESCc1ccc(-c2c3cnnc(N4CCC(O)(c5ccccc5)CC4)c3nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C29H26ClN5O/c1-20-11-13-21(14-12-20)27-23-19-31-32-28(26(23)33-35(27)25-10-6-5-9-24(25)30)34-17-15-29(36,16-18-34)22-7-3-2-4-8-22/h2-14,19,36H,15-18H2,1H3
InChIKeyKIKYNLOWWTVAQA-UHFFFAOYSA-N
XLogP5.93
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 55.93
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-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol?
The IUPAC name of 1-[2-(2-chlorophenyl)-3-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol (CID 11156193) is 1-[2-(2-chlorophenyl)-3-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-3-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol?
The canonical SMILES for 1-[2-(2-chlorophenyl)-3-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol is Cc1ccc(-c2c3cnnc(N4CCC(O)(c5ccccc5)CC4)c3nn2-c2ccccc2Cl)cc1.
What is the InChIKey of 1-[2-(2-chlorophenyl)-3-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol?
The InChIKey is KIKYNLOWWTVAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O/c1-20-11-13-21(14-12-20)27-23-19-31-32-28(26(23)33-35(27)25-10-6-5-9-24(25)30)34-17-15-29(36,16-18-34)22-7-3-2-4-8-22/h2-14,19,36H,15-18H2,1H3.
What are the key properties of 1-[2-(2-chlorophenyl)-3-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol?
1-[2-(2-chlorophenyl)-3-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol has a molecular weight of 496.01 g/mol, XLogP of 5.93, 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-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-4-phenylpiperidin-4-ol is sourced from PubChem (CID 11156193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).