4,5,6,7-tetrahydro-1H-indazol-4-yl benzoate

C14H14N2O2 — CID 175889682

IUPAC4,5,6,7-tetrahydro-1H-indazol-4-yl benzoate
SMILESO=C(OC1CCCc2[nH]ncc21)c1ccccc1
InChIInChI=1S/C14H14N2O2/c17-14(10-5-2-1-3-6-10)18-13-8-4-7-12-11(13)9-15-16-12/h1-3,5-6,9,13H,4,7-8H2,(H,15,16)
InChIKeyVVCJLCHKILSGDR-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.64
Rot. Bonds2

About 4,5,6,7-tetrahydro-1H-indazol-4-yl benzoate

4,5,6,7-tetrahydro-1H-indazol-4-yl benzoate (PubChem CID 175889682) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1H-indazol-4-yl benzoate.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1H-indazol-4-yl benzoate
PubChem CID175889682
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name4,5,6,7-tetrahydro-1H-indazol-4-yl benzoate
SMILESO=C(OC1CCCc2[nH]ncc21)c1ccccc1
InChIInChI=1S/C14H14N2O2/c17-14(10-5-2-1-3-6-10)18-13-8-4-7-12-11(13)9-15-16-12/h1-3,5-6,9,13H,4,7-8H2,(H,15,16)
InChIKeyVVCJLCHKILSGDR-UHFFFAOYSA-N
XLogP2.64
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1H-indazol-4-yl benzoate?
The IUPAC name of 4,5,6,7-tetrahydro-1H-indazol-4-yl benzoate (CID 175889682) is 4,5,6,7-tetrahydro-1H-indazol-4-yl benzoate.
What is the SMILES notation for 4,5,6,7-tetrahydro-1H-indazol-4-yl benzoate?
The canonical SMILES for 4,5,6,7-tetrahydro-1H-indazol-4-yl benzoate is O=C(OC1CCCc2[nH]ncc21)c1ccccc1.
What is the InChIKey of 4,5,6,7-tetrahydro-1H-indazol-4-yl benzoate?
The InChIKey is VVCJLCHKILSGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c17-14(10-5-2-1-3-6-10)18-13-8-4-7-12-11(13)9-15-16-12/h1-3,5-6,9,13H,4,7-8H2,(H,15,16).
What are the key properties of 4,5,6,7-tetrahydro-1H-indazol-4-yl benzoate?
4,5,6,7-tetrahydro-1H-indazol-4-yl benzoate has a molecular weight of 242.28 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1H-indazol-4-yl benzoate is sourced from PubChem (CID 175889682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).