3-tert-butyl-7-prop-2-enyl-4,5,6,7-tetrahydro-1H-indazole

C14H22N2 — CID 67361044

IUPAC3-tert-butyl-7-prop-2-enyl-4,5,6,7-tetrahydro-1H-indazole
SMILESC=CCC1CCCc2c(C(C)(C)C)n[nH]c21
InChIInChI=1S/C14H22N2/c1-5-7-10-8-6-9-11-12(10)15-16-13(11)14(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,15,16)
InChIKeyAQAQRZBQLMBZJH-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.70
Rot. Bonds2

About 3-tert-butyl-7-prop-2-enyl-4,5,6,7-tetrahydro-1H-indazole

3-tert-butyl-7-prop-2-enyl-4,5,6,7-tetrahydro-1H-indazole (PubChem CID 67361044) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 3-tert-butyl-7-prop-2-enyl-4,5,6,7-tetrahydro-1H-indazole.

Molecular Properties

Compound Name3-tert-butyl-7-prop-2-enyl-4,5,6,7-tetrahydro-1H-indazole
PubChem CID67361044
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name3-tert-butyl-7-prop-2-enyl-4,5,6,7-tetrahydro-1H-indazole
SMILESC=CCC1CCCc2c(C(C)(C)C)n[nH]c21
InChIInChI=1S/C14H22N2/c1-5-7-10-8-6-9-11-12(10)15-16-13(11)14(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,15,16)
InChIKeyAQAQRZBQLMBZJH-UHFFFAOYSA-N
XLogP3.70
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-prop-2-enyl-4,5,6,7-tetrahydro-1H-indazole?
The IUPAC name of 3-tert-butyl-7-prop-2-enyl-4,5,6,7-tetrahydro-1H-indazole (CID 67361044) is 3-tert-butyl-7-prop-2-enyl-4,5,6,7-tetrahydro-1H-indazole.
What is the SMILES notation for 3-tert-butyl-7-prop-2-enyl-4,5,6,7-tetrahydro-1H-indazole?
The canonical SMILES for 3-tert-butyl-7-prop-2-enyl-4,5,6,7-tetrahydro-1H-indazole is C=CCC1CCCc2c(C(C)(C)C)n[nH]c21.
What is the InChIKey of 3-tert-butyl-7-prop-2-enyl-4,5,6,7-tetrahydro-1H-indazole?
The InChIKey is AQAQRZBQLMBZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-5-7-10-8-6-9-11-12(10)15-16-13(11)14(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,15,16).
What are the key properties of 3-tert-butyl-7-prop-2-enyl-4,5,6,7-tetrahydro-1H-indazole?
3-tert-butyl-7-prop-2-enyl-4,5,6,7-tetrahydro-1H-indazole has a molecular weight of 218.34 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-prop-2-enyl-4,5,6,7-tetrahydro-1H-indazole is sourced from PubChem (CID 67361044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).