1-benzyl-6,7-dihydro-5H-indazol-4-one

C14H14N2O — CID 4738558

IUPAC1-benzyl-6,7-dihydro-5H-indazol-4-one
SMILESO=C1CCCc2c1cnn2Cc1ccccc1
InChIInChI=1S/C14H14N2O/c17-14-8-4-7-13-12(14)9-15-16(13)10-11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10H2
InChIKeyKZRACVAICNSDTK-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.45
Rot. Bonds2

About 1-benzyl-6,7-dihydro-5H-indazol-4-one

1-benzyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 4738558) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-benzyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-benzyl-6,7-dihydro-5H-indazol-4-one
PubChem CID4738558
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name1-benzyl-6,7-dihydro-5H-indazol-4-one
SMILESO=C1CCCc2c1cnn2Cc1ccccc1
InChIInChI=1S/C14H14N2O/c17-14-8-4-7-13-12(14)9-15-16(13)10-11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10H2
InChIKeyKZRACVAICNSDTK-UHFFFAOYSA-N
XLogP2.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-benzyl-6,7-dihydro-5H-indazol-4-one (CID 4738558) is 1-benzyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-benzyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-benzyl-6,7-dihydro-5H-indazol-4-one is O=C1CCCc2c1cnn2Cc1ccccc1.
What is the InChIKey of 1-benzyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is KZRACVAICNSDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c17-14-8-4-7-13-12(14)9-15-16(13)10-11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10H2.
What are the key properties of 1-benzyl-6,7-dihydro-5H-indazol-4-one?
1-benzyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 226.28 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 4738558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).