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

C24H29N5O2 — CID 59723041

IUPAC2-[2-(2-octoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCCCCCCCCOc1ccccc1-c1nccc(-c2cc3n(n2)CCNC3=O)n1
InChIInChI=1S/C24H29N5O2/c1-2-3-4-5-6-9-16-31-22-11-8-7-10-18(22)23-25-13-12-19(27-23)20-17-21-24(30)26-14-15-29(21)28-20/h7-8,10-13,17H,2-6,9,14-16H2,1H3,(H,26,30)
InChIKeyMWDGAMKDHCXGPT-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.49
Rot. Bonds10

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

2-[2-(2-octoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 59723041) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[2-(2-octoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[2-(2-octoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID59723041
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name2-[2-(2-octoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCCCCCCCCOc1ccccc1-c1nccc(-c2cc3n(n2)CCNC3=O)n1
InChIInChI=1S/C24H29N5O2/c1-2-3-4-5-6-9-16-31-22-11-8-7-10-18(22)23-25-13-12-19(27-23)20-17-21-24(30)26-14-15-29(21)28-20/h7-8,10-13,17H,2-6,9,14-16H2,1H3,(H,26,30)
InChIKeyMWDGAMKDHCXGPT-UHFFFAOYSA-N
XLogP4.49
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(4-octylphenyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 59723461
2-[2-(4-butylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 59723505
2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 59723478
2-[2-(2-bromo-5-fluorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 59723356
2-[2-(2,3-dichlorophenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 59722921
2-[2-(4-ethoxy-3-methoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 59723575
2-[2-[4-(4-pentylcyclohexyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 59722905
2-[2-[4-(4-butylcyclohexyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 59722849
2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 59723149
2-(2-chlorophenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 72698979
2-(2-butoxyphenyl)-4-heptylpyrimidine
CID 54040696
2-[2-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 59722812

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-octoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[2-(2-octoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 59723041) is 2-[2-(2-octoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[2-(2-octoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[2-(2-octoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is CCCCCCCCOc1ccccc1-c1nccc(-c2cc3n(n2)CCNC3=O)n1.
What is the InChIKey of 2-[2-(2-octoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is MWDGAMKDHCXGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-2-3-4-5-6-9-16-31-22-11-8-7-10-18(22)23-25-13-12-19(27-23)20-17-21-24(30)26-14-15-29(21)28-20/h7-8,10-13,17H,2-6,9,14-16H2,1H3,(H,26,30).
What are the key properties of 2-[2-(2-octoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
2-[2-(2-octoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 419.53 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-octoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 59723041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).