2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one

C17H21N5O2 — CID 137128030

IUPAC2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-n2ncc(C(=O)CN3C4CCC3CC4)c2C)n1
InChIInChI=1S/C17H21N5O2/c1-10-7-16(24)20-17(19-10)22-11(2)14(8-18-22)15(23)9-21-12-3-4-13(21)6-5-12/h7-8,12-13H,3-6,9H2,1-2H3,(H,19,20,24)
InChIKeyQJNNCFWRVDSIES-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.38
Rot. Bonds4

About 2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one

2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 137128030) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
PubChem CID137128030
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-n2ncc(C(=O)CN3C4CCC3CC4)c2C)n1
InChIInChI=1S/C17H21N5O2/c1-10-7-16(24)20-17(19-10)22-11(2)14(8-18-22)15(23)9-21-12-3-4-13(21)6-5-12/h7-8,12-13H,3-6,9H2,1-2H3,(H,19,20,24)
InChIKeyQJNNCFWRVDSIES-UHFFFAOYSA-N
XLogP1.38
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one (CID 137128030) is 2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(-n2ncc(C(=O)CN3C4CCC3CC4)c2C)n1.
What is the InChIKey of 2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is QJNNCFWRVDSIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-10-7-16(24)20-17(19-10)22-11(2)14(8-18-22)15(23)9-21-12-3-4-13(21)6-5-12/h7-8,12-13H,3-6,9H2,1-2H3,(H,19,20,24).
What are the key properties of 2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one?
2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 327.39 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)acetyl]-5-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137128030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).