3-tert-butyl-5-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,5-dihydropyrazole

C16H26N2 — CID 126727632

IUPAC3-tert-butyl-5-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,5-dihydropyrazole
SMILESC/C=C\C=C(/C=C\C)N1NC(C)C=C1C(C)(C)C
InChIInChI=1S/C16H26N2/c1-7-9-11-14(10-8-2)18-15(16(4,5)6)12-13(3)17-18/h7-13,17H,1-6H3/b9-7-,10-8-,14-11+
InChIKeyVYVKWWVLVQJNDG-JUGZTTJASA-N
MW246.40 g/mol
LogP4.16
Rot. Bonds3

About 3-tert-butyl-5-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,5-dihydropyrazole

3-tert-butyl-5-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,5-dihydropyrazole (PubChem CID 126727632) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 3-tert-butyl-5-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,5-dihydropyrazole.

Molecular Properties

Compound Name3-tert-butyl-5-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,5-dihydropyrazole
PubChem CID126727632
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name3-tert-butyl-5-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,5-dihydropyrazole
SMILESC/C=C\C=C(/C=C\C)N1NC(C)C=C1C(C)(C)C
InChIInChI=1S/C16H26N2/c1-7-9-11-14(10-8-2)18-15(16(4,5)6)12-13(3)17-18/h7-13,17H,1-6H3/b9-7-,10-8-,14-11+
InChIKeyVYVKWWVLVQJNDG-JUGZTTJASA-N
XLogP4.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-5-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,5-dihydropyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,5-dihydropyrazole?
The IUPAC name of 3-tert-butyl-5-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,5-dihydropyrazole (CID 126727632) is 3-tert-butyl-5-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,5-dihydropyrazole.
What is the SMILES notation for 3-tert-butyl-5-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,5-dihydropyrazole?
The canonical SMILES for 3-tert-butyl-5-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,5-dihydropyrazole is C/C=C\C=C(/C=C\C)N1NC(C)C=C1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,5-dihydropyrazole?
The InChIKey is VYVKWWVLVQJNDG-JUGZTTJASA-N. The full InChI is InChI=1S/C16H26N2/c1-7-9-11-14(10-8-2)18-15(16(4,5)6)12-13(3)17-18/h7-13,17H,1-6H3/b9-7-,10-8-,14-11+.
What are the key properties of 3-tert-butyl-5-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,5-dihydropyrazole?
3-tert-butyl-5-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,5-dihydropyrazole has a molecular weight of 246.40 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-methyl-2-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,5-dihydropyrazole is sourced from PubChem (CID 126727632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).