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

C16H11Cl3N6O2 — CID 151957259

IUPAC3-chloro-5-[(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)nc2c(Cl)nn(Cc3cocn3)c12
InChIInChI=1S/C16H11Cl3N6O2/c17-10-2-1-8(3-11(10)18)4-20-16-22-12-13(15(26)23-16)25(24-14(12)19)5-9-6-27-7-21-9/h1-3,6-7H,4-5H2,(H2,20,22,23,26)
InChIKeyTXXBAZSTSCVHLS-UHFFFAOYSA-N
MW425.66 g/mol
LogP3.73
Rot. Bonds5

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

3-chloro-5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 151957259) has the molecular formula C16H11Cl3N6O2 and a molecular weight of 425.66 g/mol. Its IUPAC name is 3-chloro-5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-chloro-5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID151957259
Molecular FormulaC16H11Cl3N6O2
Molecular Weight425.66 g/mol
Exact Mass424.00
IUPAC Name3-chloro-5-[(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)nc2c(Cl)nn(Cc3cocn3)c12
InChIInChI=1S/C16H11Cl3N6O2/c17-10-2-1-8(3-11(10)18)4-20-16-22-12-13(15(26)23-16)25(24-14(12)19)5-9-6-27-7-21-9/h1-3,6-7H,4-5H2,(H2,20,22,23,26)
InChIKeyTXXBAZSTSCVHLS-UHFFFAOYSA-N
XLogP3.73
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.66
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-chloro-5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 151957259) is 3-chloro-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 3-chloro-5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-chloro-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)nc2c(Cl)nn(Cc3cocn3)c12.
What is the InChIKey of 3-chloro-5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is TXXBAZSTSCVHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N6O2/c17-10-2-1-8(3-11(10)18)4-20-16-22-12-13(15(26)23-16)25(24-14(12)19)5-9-6-27-7-21-9/h1-3,6-7H,4-5H2,(H2,20,22,23,26).
What are the key properties of 3-chloro-5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
3-chloro-5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 425.66 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 151957259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).