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

C19H15Cl2N5O — CID 154606667

IUPAC1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(Cc3ccccc3)c12
InChIInChI=1S/C19H15Cl2N5O/c20-14-7-6-13(8-15(14)21)9-22-19-24-16-10-23-26(17(16)18(27)25-19)11-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H2,22,24,25,27)
InChIKeyPYHOMKRVRKVODU-UHFFFAOYSA-N
MW400.27 g/mol
LogP4.09
Rot. Bonds5

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

1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 154606667) has the molecular formula C19H15Cl2N5O and a molecular weight of 400.27 g/mol. Its IUPAC name is 1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID154606667
Molecular FormulaC19H15Cl2N5O
Molecular Weight400.27 g/mol
Exact Mass399.07
IUPAC Name1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(Cc3ccccc3)c12
InChIInChI=1S/C19H15Cl2N5O/c20-14-7-6-13(8-15(14)21)9-22-19-24-16-10-23-26(17(16)18(27)25-19)11-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H2,22,24,25,27)
InChIKeyPYHOMKRVRKVODU-UHFFFAOYSA-N
XLogP4.09
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 154606667) is 1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(Cc3ccccc3)c12.
What is the InChIKey of 1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is PYHOMKRVRKVODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N5O/c20-14-7-6-13(8-15(14)21)9-22-19-24-16-10-23-26(17(16)18(27)25-19)11-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H2,22,24,25,27).
What are the key properties of 1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 400.27 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154606667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).