1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine

C9H12FN3 — CID 134596494

IUPAC1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine
SMILESC=C(C)/C(=C\CF)n1ccc(N)n1
InChIInChI=1S/C9H12FN3/c1-7(2)8(3-5-10)13-6-4-9(11)12-13/h3-4,6H,1,5H2,2H3,(H2,11,12)/b8-3+
InChIKeyPWRSVQYURTVFCT-FPYGCLRLSA-N
MW181.21 g/mol
LogP1.85
Rot. Bonds3

About 1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine

1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine (PubChem CID 134596494) has the molecular formula C9H12FN3 and a molecular weight of 181.21 g/mol. Its IUPAC name is 1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine.

Molecular Properties

Compound Name1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine
PubChem CID134596494
Molecular FormulaC9H12FN3
Molecular Weight181.21 g/mol
Exact Mass181.10
IUPAC Name1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine
SMILESC=C(C)/C(=C\CF)n1ccc(N)n1
InChIInChI=1S/C9H12FN3/c1-7(2)8(3-5-10)13-6-4-9(11)12-13/h3-4,6H,1,5H2,2H3,(H2,11,12)/b8-3+
InChIKeyPWRSVQYURTVFCT-FPYGCLRLSA-N
XLogP1.85
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine?
The IUPAC name of 1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine (CID 134596494) is 1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine.
What is the SMILES notation for 1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine?
The canonical SMILES for 1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine is C=C(C)/C(=C\CF)n1ccc(N)n1.
What is the InChIKey of 1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine?
The InChIKey is PWRSVQYURTVFCT-FPYGCLRLSA-N. The full InChI is InChI=1S/C9H12FN3/c1-7(2)8(3-5-10)13-6-4-9(11)12-13/h3-4,6H,1,5H2,2H3,(H2,11,12)/b8-3+.
What are the key properties of 1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine?
1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine has a molecular weight of 181.21 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine is sourced from PubChem (CID 134596494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).