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

C16H12Cl2N6O2 — CID 150756661

IUPAC5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(Cc3cocn3)c12
InChIInChI=1S/C16H12Cl2N6O2/c17-11-2-1-9(3-12(11)18)4-19-16-22-13-5-21-24(14(13)15(25)23-16)6-10-7-26-8-20-10/h1-3,5,7-8H,4,6H2,(H2,19,22,23,25)
InChIKeyJWZJWKMOXSWXBK-UHFFFAOYSA-N
MW391.22 g/mol
LogP3.07
Rot. Bonds5

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

5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 150756661) has the molecular formula C16H12Cl2N6O2 and a molecular weight of 391.22 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID150756661
Molecular FormulaC16H12Cl2N6O2
Molecular Weight391.22 g/mol
Exact Mass390.04
IUPAC Name5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(Cc3cocn3)c12
InChIInChI=1S/C16H12Cl2N6O2/c17-11-2-1-9(3-12(11)18)4-19-16-22-13-5-21-24(14(13)15(25)23-16)6-10-7-26-8-20-10/h1-3,5,7-8H,4,6H2,(H2,19,22,23,25)
InChIKeyJWZJWKMOXSWXBK-UHFFFAOYSA-N
XLogP3.07
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 150756661) is 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(Cc3cocn3)c12.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is JWZJWKMOXSWXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N6O2/c17-11-2-1-9(3-12(11)18)4-19-16-22-13-5-21-24(14(13)15(25)23-16)6-10-7-26-8-20-10/h1-3,5,7-8H,4,6H2,(H2,19,22,23,25).
What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 391.22 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 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-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 150756661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).