5-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-pyrazol-3-amine

C12H16FN3 — CID 144979719

IUPAC5-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-pyrazol-3-amine
SMILESC=C/C(=C\C=C(/C)F)c1c(N)n[nH]c1CC
InChIInChI=1S/C12H16FN3/c1-4-9(7-6-8(3)13)11-10(5-2)15-16-12(11)14/h4,6-7H,1,5H2,2-3H3,(H3,14,15,16)/b8-6+,9-7+
InChIKeyHHVALBVXUCNCJZ-CDJQDVQCSA-N
MW221.28 g/mol
LogP3.00
Rot. Bonds4

About 5-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-pyrazol-3-amine

5-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-pyrazol-3-amine (PubChem CID 144979719) has the molecular formula C12H16FN3 and a molecular weight of 221.28 g/mol. Its IUPAC name is 5-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-pyrazol-3-amine
PubChem CID144979719
Molecular FormulaC12H16FN3
Molecular Weight221.28 g/mol
Exact Mass221.13
IUPAC Name5-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-pyrazol-3-amine
SMILESC=C/C(=C\C=C(/C)F)c1c(N)n[nH]c1CC
InChIInChI=1S/C12H16FN3/c1-4-9(7-6-8(3)13)11-10(5-2)15-16-12(11)14/h4,6-7H,1,5H2,2-3H3,(H3,14,15,16)/b8-6+,9-7+
InChIKeyHHVALBVXUCNCJZ-CDJQDVQCSA-N
XLogP3.00
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-pyrazol-3-amine with MolForge

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Related Compounds

5-Amino-3-methyl-4-phenylpyrazole
CID 599501
5-(3-Fluorophenyl)-1H-pyrazol-3-amine
CID 18523990
4-(2-fluorophenyl)-5-methyl-1H-pyrazol-3-amine
CID 24219251
3-(4-fluorophenyl)-1H-pyrazol-5-amine
CID 2759138
4-(4-fluorophenyl)-3-methyl-1H-pyrazol-5-amine
CID 2727334
3,4-Diethyl-1H-pyrazol-5-amine
CID 19002169
3-methyl-4-(2-methylpropyl)-1H-pyrazol-5-amine
CID 50986558
3-ethyl-4-phenyl-1H-pyrazol-5-amine
CID 820346
3-ethyl-4-(4-fluorophenyl)-1H-pyrazol-5-amine
CID 16606840
5-(2-fluorophenyl)-1H-pyrazol-3-amine
CID 3704065
4-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-amine
CID 15841133
4-(4-fluorophenyl)-3-(propan-2-yl)-1H-pyrazol-5-amine
CID 16653086

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-pyrazol-3-amine?
The IUPAC name of 5-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-pyrazol-3-amine (CID 144979719) is 5-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-pyrazol-3-amine.
What is the SMILES notation for 5-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-pyrazol-3-amine?
The canonical SMILES for 5-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-pyrazol-3-amine is C=C/C(=C\C=C(/C)F)c1c(N)n[nH]c1CC.
What is the InChIKey of 5-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-pyrazol-3-amine?
The InChIKey is HHVALBVXUCNCJZ-CDJQDVQCSA-N. The full InChI is InChI=1S/C12H16FN3/c1-4-9(7-6-8(3)13)11-10(5-2)15-16-12(11)14/h4,6-7H,1,5H2,2-3H3,(H3,14,15,16)/b8-6+,9-7+.
What are the key properties of 5-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-pyrazol-3-amine?
5-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-pyrazol-3-amine has a molecular weight of 221.28 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-pyrazol-3-amine is sourced from PubChem (CID 144979719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).