2-[2-(3,5-dibromo-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

C17H13Br2N5O2 — CID 59723602

IUPAC2-[2-(3,5-dibromo-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1c(Br)cc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)cc1Br
InChIInChI=1S/C17H13Br2N5O2/c1-26-15-10(18)6-9(7-11(15)19)16-20-3-2-12(22-16)13-8-14-17(25)21-4-5-24(14)23-13/h2-3,6-8H,4-5H2,1H3,(H,21,25)
InChIKeySHIVHHGHIXVUTQ-UHFFFAOYSA-N
MW479.13 g/mol
LogP3.28
Rot. Bonds3

About 2-[2-(3,5-dibromo-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

2-[2-(3,5-dibromo-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 59723602) has the molecular formula C17H13Br2N5O2 and a molecular weight of 479.13 g/mol. Its IUPAC name is 2-[2-(3,5-dibromo-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[2-(3,5-dibromo-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID59723602
Molecular FormulaC17H13Br2N5O2
Molecular Weight479.13 g/mol
Exact Mass476.94
IUPAC Name2-[2-(3,5-dibromo-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1c(Br)cc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)cc1Br
InChIInChI=1S/C17H13Br2N5O2/c1-26-15-10(18)6-9(7-11(15)19)16-20-3-2-12(22-16)13-8-14-17(25)21-4-5-24(14)23-13/h2-3,6-8H,4-5H2,1H3,(H,21,25)
InChIKeySHIVHHGHIXVUTQ-UHFFFAOYSA-N
XLogP3.28
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.13
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dibromo-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[2-(3,5-dibromo-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 59723602) is 2-[2-(3,5-dibromo-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[2-(3,5-dibromo-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[2-(3,5-dibromo-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is COc1c(Br)cc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)cc1Br.
What is the InChIKey of 2-[2-(3,5-dibromo-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is SHIVHHGHIXVUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2N5O2/c1-26-15-10(18)6-9(7-11(15)19)16-20-3-2-12(22-16)13-8-14-17(25)21-4-5-24(14)23-13/h2-3,6-8H,4-5H2,1H3,(H,21,25).
What are the key properties of 2-[2-(3,5-dibromo-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
2-[2-(3,5-dibromo-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 479.13 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dibromo-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 59723602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).