5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-dihydroxypropan-2-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one

C15H15Cl2N5O3 — CID 150408456

About 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-dihydroxypropan-2-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-dihydroxypropan-2-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 150408456) has the molecular formula C15H15Cl2N5O3 and a molecular weight of 384.22 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-dihydroxypropan-2-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-dihydroxypropan-2-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 150408456
• Molecular Formula: C15H15Cl2N5O3
• Molecular Weight: 384.22 g/mol
• Exact Mass: 383.06
• IUPAC Name: 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-dihydroxypropan-2-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
• SMILES: O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(C(CO)CO)c12
• InChI: InChI=1S/C15H15Cl2N5O3/c16-10-2-1-8(3-11(10)17)4-18-15-20-12-5-19-22(9(6-23)7-24)13(12)14(25)21-15/h1-3,5,9,23-24H,4,6-7H2,(H2,18,20,21,25)
• InChIKey: HFGWIZXXYFGNGR-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 116.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.22
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-dihydroxypropan-2-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-dihydroxypropan-2-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 150408456) is 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-dihydroxypropan-2-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-dihydroxypropan-2-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-dihydroxypropan-2-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(C(CO)CO)c12.

What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-dihydroxypropan-2-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The InChIKey is HFGWIZXXYFGNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N5O3/c16-10-2-1-8(3-11(10)17)4-18-15-20-12-5-19-22(9(6-23)7-24)13(12)14(25)21-15/h1-3,5,9,23-24H,4,6-7H2,(H2,18,20,21,25).

What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-dihydroxypropan-2-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?

5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-dihydroxypropan-2-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 384.22 g/mol, XLogP of 1.56, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-dihydroxypropan-2-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 150408456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).