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

C17H14ClN5O2 — CID 59723576

IUPAC2-[2-(3-chloro-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1ccc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)cc1Cl
InChIInChI=1S/C17H14ClN5O2/c1-25-15-3-2-10(8-11(15)18)16-19-5-4-12(21-16)13-9-14-17(24)20-6-7-23(14)22-13/h2-5,8-9H,6-7H2,1H3,(H,20,24)
InChIKeyYGLZRDIHCDDBQC-UHFFFAOYSA-N
MW355.79 g/mol
LogP2.41
Rot. Bonds3

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

2-[2-(3-chloro-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 59723576) has the molecular formula C17H14ClN5O2 and a molecular weight of 355.79 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID59723576
Molecular FormulaC17H14ClN5O2
Molecular Weight355.79 g/mol
Exact Mass355.08
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1ccc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)cc1Cl
InChIInChI=1S/C17H14ClN5O2/c1-25-15-3-2-10(8-11(15)18)16-19-5-4-12(21-16)13-9-14-17(24)20-6-7-23(14)22-13/h2-5,8-9H,6-7H2,1H3,(H,20,24)
InChIKeyYGLZRDIHCDDBQC-UHFFFAOYSA-N
XLogP2.41
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 59723576) is 2-[2-(3-chloro-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-chloro-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is COc1ccc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is YGLZRDIHCDDBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O2/c1-25-15-3-2-10(8-11(15)18)16-19-5-4-12(21-16)13-9-14-17(24)20-6-7-23(14)22-13/h2-5,8-9H,6-7H2,1H3,(H,20,24).
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
2-[2-(3-chloro-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 355.79 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 59723576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).