1-pentyl-2,3,3a,7a-tetrahydroindazole

C12H20N2 — CID 67804902

IUPAC1-pentyl-2,3,3a,7a-tetrahydroindazole
SMILESCCCCCN1NCC2C=CC=CC21
InChIInChI=1S/C12H20N2/c1-2-3-6-9-14-12-8-5-4-7-11(12)10-13-14/h4-5,7-8,11-13H,2-3,6,9-10H2,1H3
InChIKeyMITGOZLDYLDNOB-UHFFFAOYSA-N
MW192.31 g/mol
LogP2.11
Rot. Bonds4

About 1-pentyl-2,3,3a,7a-tetrahydroindazole

1-pentyl-2,3,3a,7a-tetrahydroindazole (PubChem CID 67804902) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 1-pentyl-2,3,3a,7a-tetrahydroindazole.

Molecular Properties

Compound Name1-pentyl-2,3,3a,7a-tetrahydroindazole
PubChem CID67804902
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name1-pentyl-2,3,3a,7a-tetrahydroindazole
SMILESCCCCCN1NCC2C=CC=CC21
InChIInChI=1S/C12H20N2/c1-2-3-6-9-14-12-8-5-4-7-11(12)10-13-14/h4-5,7-8,11-13H,2-3,6,9-10H2,1H3
InChIKeyMITGOZLDYLDNOB-UHFFFAOYSA-N
XLogP2.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-2,3,3a,7a-tetrahydroindazole?
The IUPAC name of 1-pentyl-2,3,3a,7a-tetrahydroindazole (CID 67804902) is 1-pentyl-2,3,3a,7a-tetrahydroindazole.
What is the SMILES notation for 1-pentyl-2,3,3a,7a-tetrahydroindazole?
The canonical SMILES for 1-pentyl-2,3,3a,7a-tetrahydroindazole is CCCCCN1NCC2C=CC=CC21.
What is the InChIKey of 1-pentyl-2,3,3a,7a-tetrahydroindazole?
The InChIKey is MITGOZLDYLDNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c1-2-3-6-9-14-12-8-5-4-7-11(12)10-13-14/h4-5,7-8,11-13H,2-3,6,9-10H2,1H3.
What are the key properties of 1-pentyl-2,3,3a,7a-tetrahydroindazole?
1-pentyl-2,3,3a,7a-tetrahydroindazole has a molecular weight of 192.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-2,3,3a,7a-tetrahydroindazole is sourced from PubChem (CID 67804902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).