3-(3,3-difluorocyclobutyl)-1-[(3E)-penta-1,3-dien-3-yl]pyrazol-5-amine

C12H15F2N3 — CID 129033673

IUPAC3-(3,3-difluorocyclobutyl)-1-[(3E)-penta-1,3-dien-3-yl]pyrazol-5-amine
SMILESC=C/C(=C\C)n1nc(C2CC(F)(F)C2)cc1N
InChIInChI=1S/C12H15F2N3/c1-3-9(4-2)17-11(15)5-10(16-17)8-6-12(13,14)7-8/h3-5,8H,1,6-7,15H2,2H3/b9-4+
InChIKeyWKANQCHWYTZWTE-RUDMXATFSA-N
MW239.27 g/mol
LogP3.02
Rot. Bonds3

About 3-(3,3-difluorocyclobutyl)-1-[(3E)-penta-1,3-dien-3-yl]pyrazol-5-amine

3-(3,3-difluorocyclobutyl)-1-[(3E)-penta-1,3-dien-3-yl]pyrazol-5-amine (PubChem CID 129033673) has the molecular formula C12H15F2N3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-(3,3-difluorocyclobutyl)-1-[(3E)-penta-1,3-dien-3-yl]pyrazol-5-amine.

Molecular Properties

Compound Name3-(3,3-difluorocyclobutyl)-1-[(3E)-penta-1,3-dien-3-yl]pyrazol-5-amine
PubChem CID129033673
Molecular FormulaC12H15F2N3
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-(3,3-difluorocyclobutyl)-1-[(3E)-penta-1,3-dien-3-yl]pyrazol-5-amine
SMILESC=C/C(=C\C)n1nc(C2CC(F)(F)C2)cc1N
InChIInChI=1S/C12H15F2N3/c1-3-9(4-2)17-11(15)5-10(16-17)8-6-12(13,14)7-8/h3-5,8H,1,6-7,15H2,2H3/b9-4+
InChIKeyWKANQCHWYTZWTE-RUDMXATFSA-N
XLogP3.02
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 53.02
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 3-(3,3-difluorocyclobutyl)-1-[(3E)-penta-1,3-dien-3-yl]pyrazol-5-amine?
The IUPAC name of 3-(3,3-difluorocyclobutyl)-1-[(3E)-penta-1,3-dien-3-yl]pyrazol-5-amine (CID 129033673) is 3-(3,3-difluorocyclobutyl)-1-[(3E)-penta-1,3-dien-3-yl]pyrazol-5-amine.
What is the SMILES notation for 3-(3,3-difluorocyclobutyl)-1-[(3E)-penta-1,3-dien-3-yl]pyrazol-5-amine?
The canonical SMILES for 3-(3,3-difluorocyclobutyl)-1-[(3E)-penta-1,3-dien-3-yl]pyrazol-5-amine is C=C/C(=C\C)n1nc(C2CC(F)(F)C2)cc1N.
What is the InChIKey of 3-(3,3-difluorocyclobutyl)-1-[(3E)-penta-1,3-dien-3-yl]pyrazol-5-amine?
The InChIKey is WKANQCHWYTZWTE-RUDMXATFSA-N. The full InChI is InChI=1S/C12H15F2N3/c1-3-9(4-2)17-11(15)5-10(16-17)8-6-12(13,14)7-8/h3-5,8H,1,6-7,15H2,2H3/b9-4+.
What are the key properties of 3-(3,3-difluorocyclobutyl)-1-[(3E)-penta-1,3-dien-3-yl]pyrazol-5-amine?
3-(3,3-difluorocyclobutyl)-1-[(3E)-penta-1,3-dien-3-yl]pyrazol-5-amine has a molecular weight of 239.27 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorocyclobutyl)-1-[(3E)-penta-1,3-dien-3-yl]pyrazol-5-amine is sourced from PubChem (CID 129033673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).