1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone

C14H14IN3O — CID 158597728

IUPAC1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCn2ncc(I)c2C1
InChIInChI=1S/C14H14IN3O/c15-12-9-16-18-7-6-17(10-13(12)18)14(19)8-11-4-2-1-3-5-11/h1-5,9H,6-8,10H2
InChIKeyPYQBMFFGCXRLHS-UHFFFAOYSA-N
MW367.19 g/mol
LogP2.07
Rot. Bonds2

About 1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone

1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone (PubChem CID 158597728) has the molecular formula C14H14IN3O and a molecular weight of 367.19 g/mol. Its IUPAC name is 1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone
PubChem CID158597728
Molecular FormulaC14H14IN3O
Molecular Weight367.19 g/mol
Exact Mass367.02
IUPAC Name1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCn2ncc(I)c2C1
InChIInChI=1S/C14H14IN3O/c15-12-9-16-18-7-6-17(10-13(12)18)14(19)8-11-4-2-1-3-5-11/h1-5,9H,6-8,10H2
InChIKeyPYQBMFFGCXRLHS-UHFFFAOYSA-N
XLogP2.07
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
4-(2-phenylacetyl)piperazine-1-carboxamide
CID 21469263
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 875936
2-[3-(difluoromethyl)phenyl]-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 161097085
1-(1,3-dihydroisoindol-2-yl)-2-phenylethanone
CID 110472108
2-phenyl-1-[4-(pyridazine-4-carbonyl)piperazin-1-yl]ethanone
CID 136517874
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
1-(2-bromo-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-2-phenylethanone
CID 112536189
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 110364750
1-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl)-2-phenylethanone
CID 110872437
1-cyclopropyl-4-(2-phenylacetyl)piperazin-2-one
CID 110720747
2,2,2-trifluoro-1-[4-(2-phenylacetyl)piperazin-1-yl]ethanone
CID 108533382

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone?
The IUPAC name of 1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone (CID 158597728) is 1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone.
What is the SMILES notation for 1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone?
The canonical SMILES for 1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone is O=C(Cc1ccccc1)N1CCn2ncc(I)c2C1.
What is the InChIKey of 1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone?
The InChIKey is PYQBMFFGCXRLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3O/c15-12-9-16-18-7-6-17(10-13(12)18)14(19)8-11-4-2-1-3-5-11/h1-5,9H,6-8,10H2.
What are the key properties of 1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone?
1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone has a molecular weight of 367.19 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-phenylethanone is sourced from PubChem (CID 158597728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).