6-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylic acid

C14H18N2O2 — CID 75107957

IUPAC6-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylic acid
SMILESO=C(O)C1NNC2CC(c3ccccc3)CCC21
InChIInChI=1S/C14H18N2O2/c17-14(18)13-11-7-6-10(8-12(11)15-16-13)9-4-2-1-3-5-9/h1-5,10-13,15-16H,6-8H2,(H,17,18)
InChIKeyMGKABHJWVMLRTE-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.50
Rot. Bonds2

About 6-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylic acid

6-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylic acid (PubChem CID 75107957) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 6-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name6-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylic acid
PubChem CID75107957
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name6-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylic acid
SMILESO=C(O)C1NNC2CC(c3ccccc3)CCC21
InChIInChI=1S/C14H18N2O2/c17-14(18)13-11-7-6-10(8-12(11)15-16-13)9-4-2-1-3-5-9/h1-5,10-13,15-16H,6-8H2,(H,17,18)
InChIKeyMGKABHJWVMLRTE-UHFFFAOYSA-N
XLogP1.50
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylic acid?
The IUPAC name of 6-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylic acid (CID 75107957) is 6-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylic acid.
What is the SMILES notation for 6-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylic acid?
The canonical SMILES for 6-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylic acid is O=C(O)C1NNC2CC(c3ccccc3)CCC21.
What is the InChIKey of 6-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylic acid?
The InChIKey is MGKABHJWVMLRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c17-14(18)13-11-7-6-10(8-12(11)15-16-13)9-4-2-1-3-5-9/h1-5,10-13,15-16H,6-8H2,(H,17,18).
What are the key properties of 6-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylic acid?
6-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylic acid is sourced from PubChem (CID 75107957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).