3-[3-(1H-benzimidazol-2-yl)azetidine-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

C17H16N6O2 — CID 166277654

IUPAC3-[3-(1H-benzimidazol-2-yl)azetidine-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2ncc(C(=O)N3CC(c4nc5ccccc5[nH]4)C3)c21
InChIInChI=1S/C17H16N6O2/c24-16-14-11(7-19-23(14)6-5-18-16)17(25)22-8-10(9-22)15-20-12-3-1-2-4-13(12)21-15/h1-4,7,10H,5-6,8-9H2,(H,18,24)(H,20,21)
InChIKeyPXVKRLWLJKLCNI-UHFFFAOYSA-N
MW336.36 g/mol
LogP0.74
Rot. Bonds2

About 3-[3-(1H-benzimidazol-2-yl)azetidine-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one

3-[3-(1H-benzimidazol-2-yl)azetidine-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (PubChem CID 166277654) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 3-[3-(1H-benzimidazol-2-yl)azetidine-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name3-[3-(1H-benzimidazol-2-yl)azetidine-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
PubChem CID166277654
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name3-[3-(1H-benzimidazol-2-yl)azetidine-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1NCCn2ncc(C(=O)N3CC(c4nc5ccccc5[nH]4)C3)c21
InChIInChI=1S/C17H16N6O2/c24-16-14-11(7-19-23(14)6-5-18-16)17(25)22-8-10(9-22)15-20-12-3-1-2-4-13(12)21-15/h1-4,7,10H,5-6,8-9H2,(H,18,24)(H,20,21)
InChIKeyPXVKRLWLJKLCNI-UHFFFAOYSA-N
XLogP0.74
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-chlorophenyl)methanone
CID 90505704
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(2-bromophenyl)methanone
CID 90505707
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 90505719
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(3-hydroxyphenyl)methanone
CID 155947898
[(3S)-3-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51137015
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 46509091
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-tert-butylphenyl)methanone
CID 90505686
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(1H-indol-5-yl)methanone
CID 90505803
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 90505795
[3-(1H-benzimidazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 44783361
4-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 71827968
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(1-tert-butylpyrrol-3-yl)methanone
CID 90651979

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-benzimidazol-2-yl)azetidine-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 3-[3-(1H-benzimidazol-2-yl)azetidine-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one (CID 166277654) is 3-[3-(1H-benzimidazol-2-yl)azetidine-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 3-[3-(1H-benzimidazol-2-yl)azetidine-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 3-[3-(1H-benzimidazol-2-yl)azetidine-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is O=C1NCCn2ncc(C(=O)N3CC(c4nc5ccccc5[nH]4)C3)c21.
What is the InChIKey of 3-[3-(1H-benzimidazol-2-yl)azetidine-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is PXVKRLWLJKLCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c24-16-14-11(7-19-23(14)6-5-18-16)17(25)22-8-10(9-22)15-20-12-3-1-2-4-13(12)21-15/h1-4,7,10H,5-6,8-9H2,(H,18,24)(H,20,21).
What are the key properties of 3-[3-(1H-benzimidazol-2-yl)azetidine-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one?
3-[3-(1H-benzimidazol-2-yl)azetidine-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 336.36 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-benzimidazol-2-yl)azetidine-1-carbonyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 166277654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).