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

C20H21N5O — CID 59723505

IUPAC2-[2-(4-butylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCCCCc1ccc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)cc1
InChIInChI=1S/C20H21N5O/c1-2-3-4-14-5-7-15(8-6-14)19-21-10-9-16(23-19)17-13-18-20(26)22-11-12-25(18)24-17/h5-10,13H,2-4,11-12H2,1H3,(H,22,26)
InChIKeyQFKFGPPKGKPXDG-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.09
Rot. Bonds5

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

2-[2-(4-butylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 59723505) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[2-(4-butylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[2-(4-butylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID59723505
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name2-[2-(4-butylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESCCCCc1ccc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)cc1
InChIInChI=1S/C20H21N5O/c1-2-3-4-14-5-7-15(8-6-14)19-21-10-9-16(23-19)17-13-18-20(26)22-11-12-25(18)24-17/h5-10,13H,2-4,11-12H2,1H3,(H,22,26)
InChIKeyQFKFGPPKGKPXDG-UHFFFAOYSA-N
XLogP3.09
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[2-(4-butylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 59723505) is 2-[2-(4-butylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[2-(4-butylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[2-(4-butylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is CCCCc1ccc(-c2nccc(-c3cc4n(n3)CCNC4=O)n2)cc1.
What is the InChIKey of 2-[2-(4-butylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is QFKFGPPKGKPXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-2-3-4-14-5-7-15(8-6-14)19-21-10-9-16(23-19)17-13-18-20(26)22-11-12-25(18)24-17/h5-10,13H,2-4,11-12H2,1H3,(H,22,26).
What are the key properties of 2-[2-(4-butylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
2-[2-(4-butylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 347.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butylphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 59723505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).