1-(2,6-dichlorophenyl)-6-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C23H22Cl2N4O3 — CID 135473382

About 1-(2,6-dichlorophenyl)-6-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(2,6-dichlorophenyl)-6-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135473382) has the molecular formula C23H22Cl2N4O3 and a molecular weight of 473.36 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-6-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-(2,6-dichlorophenyl)-6-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 135473382
• Molecular Formula: C23H22Cl2N4O3
• Molecular Weight: 473.36 g/mol
• Exact Mass: 472.11
• IUPAC Name: 1-(2,6-dichlorophenyl)-6-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCO)cc3)[nH]c(=O)c12
• InChI: InChI=1S/C23H22Cl2N4O3/c1-13(2)20-19-22(29(28-20)21-16(24)4-3-5-17(21)25)26-18(27-23(19)31)12-14-6-8-15(9-7-14)32-11-10-30/h3-9,13,30H,10-12H2,1-2H3,(H,26,27,31)
• InChIKey: RSQPNXBTPUXMQN-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 93.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.36
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-6-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 1-(2,6-dichlorophenyl)-6-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135473382) is 1-(2,6-dichlorophenyl)-6-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 1-(2,6-dichlorophenyl)-6-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 1-(2,6-dichlorophenyl)-6-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCO)cc3)[nH]c(=O)c12.

What is the InChIKey of 1-(2,6-dichlorophenyl)-6-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is RSQPNXBTPUXMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O3/c1-13(2)20-19-22(29(28-20)21-16(24)4-3-5-17(21)25)26-18(27-23(19)31)12-14-6-8-15(9-7-14)32-11-10-30/h3-9,13,30H,10-12H2,1-2H3,(H,26,27,31).

What are the key properties of 1-(2,6-dichlorophenyl)-6-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one?

1-(2,6-dichlorophenyl)-6-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 473.36 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dichlorophenyl)-6-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135473382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).