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

C22H19BrCl2N4O2 — CID 135966596

IUPAC1-(4-bromo-2,6-dichlorophenyl)-6-[(3-methoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1cccc(Cc2nc3c(c(C(C)C)nn3-c3c(Cl)cc(Br)cc3Cl)c(=O)[nH]2)c1
InChIInChI=1S/C22H19BrCl2N4O2/c1-11(2)19-18-21(29(28-19)20-15(24)9-13(23)10-16(20)25)26-17(27-22(18)30)8-12-5-4-6-14(7-12)31-3/h4-7,9-11H,8H2,1-3H3,(H,26,27,30)
InChIKeyZILFMSABZJHXBZ-UHFFFAOYSA-N
MW522.23 g/mol
LogP5.90
Rot. Bonds5

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

1-(4-bromo-2,6-dichlorophenyl)-6-[(3-methoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135966596) has the molecular formula C22H19BrCl2N4O2 and a molecular weight of 522.23 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dichlorophenyl)-6-[(3-methoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-bromo-2,6-dichlorophenyl)-6-[(3-methoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135966596
Molecular FormulaC22H19BrCl2N4O2
Molecular Weight522.23 g/mol
Exact Mass520.01
IUPAC Name1-(4-bromo-2,6-dichlorophenyl)-6-[(3-methoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1cccc(Cc2nc3c(c(C(C)C)nn3-c3c(Cl)cc(Br)cc3Cl)c(=O)[nH]2)c1
InChIInChI=1S/C22H19BrCl2N4O2/c1-11(2)19-18-21(29(28-19)20-15(24)9-13(23)10-16(20)25)26-17(27-22(18)30)8-12-5-4-6-14(7-12)31-3/h4-7,9-11H,8H2,1-3H3,(H,26,27,30)
InChIKeyZILFMSABZJHXBZ-UHFFFAOYSA-N
XLogP5.90
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.23
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dichlorophenyl)-6-[(3-methoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-bromo-2,6-dichlorophenyl)-6-[(3-methoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135966596) is 1-(4-bromo-2,6-dichlorophenyl)-6-[(3-methoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-bromo-2,6-dichlorophenyl)-6-[(3-methoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-bromo-2,6-dichlorophenyl)-6-[(3-methoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1cccc(Cc2nc3c(c(C(C)C)nn3-c3c(Cl)cc(Br)cc3Cl)c(=O)[nH]2)c1.
What is the InChIKey of 1-(4-bromo-2,6-dichlorophenyl)-6-[(3-methoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ZILFMSABZJHXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrCl2N4O2/c1-11(2)19-18-21(29(28-19)20-15(24)9-13(23)10-16(20)25)26-17(27-22(18)30)8-12-5-4-6-14(7-12)31-3/h4-7,9-11H,8H2,1-3H3,(H,26,27,30).
What are the key properties of 1-(4-bromo-2,6-dichlorophenyl)-6-[(3-methoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-bromo-2,6-dichlorophenyl)-6-[(3-methoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 522.23 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dichlorophenyl)-6-[(3-methoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135966596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).