ethane;5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine

C20H30F3N3 — CID 142866716

About ethane;5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine

ethane;5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine (PubChem CID 142866716) has the molecular formula C20H30F3N3 and a molecular weight of 369.48 g/mol. Its IUPAC name is ethane;5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: ethane;5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
• PubChem CID: 142866716
• Molecular Formula: C20H30F3N3
• Molecular Weight: 369.48 g/mol
• Exact Mass: 369.24
• IUPAC Name: ethane;5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
• SMILES: C=C/C(=C\C=C/C)CC1CC(C)(C(F)(F)F)n2ncc(CC)c2N1.CC
• InChI: InChI=1S/C18H24F3N3.C2H6/c1-5-8-9-13(6-2)10-15-11-17(4,18(19,20)21)24-16(23-15)14(7-3)12-22-24;1-2/h5-6,8-9,12,15,23H,2,7,10-11H2,1,3-4H3;1-2H3/b8-5-,13-9+
• InChIKey: JPDZVGBJJMBWNN-DNPSILOFSA-N
• XLogP: 6.01
• TPSA: 29.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.48
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine?

The IUPAC name of ethane;5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine (CID 142866716) is ethane;5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for ethane;5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine?

The canonical SMILES for ethane;5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine is C=C/C(=C\C=C/C)CC1CC(C)(C(F)(F)F)n2ncc(CC)c2N1.CC.

What is the InChIKey of ethane;5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine?

The InChIKey is JPDZVGBJJMBWNN-DNPSILOFSA-N. The full InChI is InChI=1S/C18H24F3N3.C2H6/c1-5-8-9-13(6-2)10-15-11-17(4,18(19,20)21)24-16(23-15)14(7-3)12-22-24;1-2/h5-6,8-9,12,15,23H,2,7,10-11H2,1,3-4H3;1-2H3/b8-5-,13-9+;.

What are the key properties of ethane;5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine?

ethane;5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine has a molecular weight of 369.48 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-3-ethyl-7-methyl-7-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 142866716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).