1-[3-(4-chlorophenyl)-5-[4-[(3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3,4-dihydropyrazol-2-yl]ethanone

C29H24ClN7O — CID 171351466

About 1-[3-(4-chlorophenyl)-5-[4-[(3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3,4-dihydropyrazol-2-yl]ethanone

1-[3-(4-chlorophenyl)-5-[4-[(3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 171351466) has the molecular formula C29H24ClN7O and a molecular weight of 522.01 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-[4-[(3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(4-chlorophenyl)-5-[4-[(3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 171351466
• Molecular Formula: C29H24ClN7O
• Molecular Weight: 522.01 g/mol
• Exact Mass: 521.17
• IUPAC Name: 1-[3-(4-chlorophenyl)-5-[4-[(3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: CC(=O)N1N=C(c2ccc(Nc3ncnc4c3c(C)nn4-c3ccccc3)cc2)CC1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H24ClN7O/c1-18-27-28(31-17-32-29(27)37(34-18)24-6-4-3-5-7-24)33-23-14-10-20(11-15-23)25-16-26(36(35-25)19(2)38)21-8-12-22(30)13-9-21/h3-15,17,26H,16H2,1-2H3,(H,31,32,33)
• InChIKey: OIZOGFDADKNPPJ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 88.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.01
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-[4-[(3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 1-[3-(4-chlorophenyl)-5-[4-[(3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3,4-dihydropyrazol-2-yl]ethanone (CID 171351466) is 1-[3-(4-chlorophenyl)-5-[4-[(3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-[4-[(3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 1-[3-(4-chlorophenyl)-5-[4-[(3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc(Nc3ncnc4c3c(C)nn4-c3ccccc3)cc2)CC1c1ccc(Cl)cc1.

What is the InChIKey of 1-[3-(4-chlorophenyl)-5-[4-[(3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is OIZOGFDADKNPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN7O/c1-18-27-28(31-17-32-29(27)37(34-18)24-6-4-3-5-7-24)33-23-14-10-20(11-15-23)25-16-26(36(35-25)19(2)38)21-8-12-22(30)13-9-21/h3-15,17,26H,16H2,1-2H3,(H,31,32,33).

What are the key properties of 1-[3-(4-chlorophenyl)-5-[4-[(3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3,4-dihydropyrazol-2-yl]ethanone?

1-[3-(4-chlorophenyl)-5-[4-[(3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 522.01 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chlorophenyl)-5-[4-[(3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 171351466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).