2-phenyl-4,5,6,7-tetrahydro-1H-indazol-3-one

C13H14N2O — CID 3116175

IUPAC2-phenyl-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESO=c1c2c([nH]n1-c1ccccc1)CCCC2
InChIInChI=1S/C13H14N2O/c16-13-11-8-4-5-9-12(11)14-15(13)10-6-2-1-3-7-10/h1-3,6-7,14H,4-5,8-9H2
InChIKeyAEFGPGXDVZJXEM-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.04
Rot. Bonds1

About 2-phenyl-4,5,6,7-tetrahydro-1H-indazol-3-one

2-phenyl-4,5,6,7-tetrahydro-1H-indazol-3-one (PubChem CID 3116175) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 2-phenyl-4,5,6,7-tetrahydro-1H-indazol-3-one.

Molecular Properties

Compound Name2-phenyl-4,5,6,7-tetrahydro-1H-indazol-3-one
PubChem CID3116175
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name2-phenyl-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESO=c1c2c([nH]n1-c1ccccc1)CCCC2
InChIInChI=1S/C13H14N2O/c16-13-11-8-4-5-9-12(11)14-15(13)10-6-2-1-3-7-10/h1-3,6-7,14H,4-5,8-9H2
InChIKeyAEFGPGXDVZJXEM-UHFFFAOYSA-N
XLogP2.04
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4,5,6,7-tetrahydro-1H-indazol-3-one?
The IUPAC name of 2-phenyl-4,5,6,7-tetrahydro-1H-indazol-3-one (CID 3116175) is 2-phenyl-4,5,6,7-tetrahydro-1H-indazol-3-one.
What is the SMILES notation for 2-phenyl-4,5,6,7-tetrahydro-1H-indazol-3-one?
The canonical SMILES for 2-phenyl-4,5,6,7-tetrahydro-1H-indazol-3-one is O=c1c2c([nH]n1-c1ccccc1)CCCC2.
What is the InChIKey of 2-phenyl-4,5,6,7-tetrahydro-1H-indazol-3-one?
The InChIKey is AEFGPGXDVZJXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c16-13-11-8-4-5-9-12(11)14-15(13)10-6-2-1-3-7-10/h1-3,6-7,14H,4-5,8-9H2.
What are the key properties of 2-phenyl-4,5,6,7-tetrahydro-1H-indazol-3-one?
2-phenyl-4,5,6,7-tetrahydro-1H-indazol-3-one has a molecular weight of 214.27 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4,5,6,7-tetrahydro-1H-indazol-3-one is sourced from PubChem (CID 3116175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).