1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydroindazole

C14H18N2 — CID 13153343

IUPAC1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydroindazole
SMILESCN1N=C(c2ccccc2)C2CCCCC21
InChIInChI=1S/C14H18N2/c1-16-13-10-6-5-9-12(13)14(15-16)11-7-3-2-4-8-11/h2-4,7-8,12-13H,5-6,9-10H2,1H3
InChIKeyVDONJQJLQICTHE-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.89
Rot. Bonds1

About 1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydroindazole

1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydroindazole (PubChem CID 13153343) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydroindazole.

Molecular Properties

Compound Name1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydroindazole
PubChem CID13153343
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydroindazole
SMILESCN1N=C(c2ccccc2)C2CCCCC21
InChIInChI=1S/C14H18N2/c1-16-13-10-6-5-9-12(13)14(15-16)11-7-3-2-4-8-11/h2-4,7-8,12-13H,5-6,9-10H2,1H3
InChIKeyVDONJQJLQICTHE-UHFFFAOYSA-N
XLogP2.89
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydroindazole?
The IUPAC name of 1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydroindazole (CID 13153343) is 1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydroindazole.
What is the SMILES notation for 1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydroindazole?
The canonical SMILES for 1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydroindazole is CN1N=C(c2ccccc2)C2CCCCC21.
What is the InChIKey of 1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydroindazole?
The InChIKey is VDONJQJLQICTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-16-13-10-6-5-9-12(13)14(15-16)11-7-3-2-4-8-11/h2-4,7-8,12-13H,5-6,9-10H2,1H3.
What are the key properties of 1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydroindazole?
1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydroindazole has a molecular weight of 214.31 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydroindazole is sourced from PubChem (CID 13153343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).