N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide

C18H20FN3O — CID 23723494

IUPACN-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide
SMILESC=CCCC(=O)NC1CCCc2c1cnn2-c1ccccc1F
InChIInChI=1S/C18H20FN3O/c1-2-3-11-18(23)21-15-8-6-10-16-13(15)12-20-22(16)17-9-5-4-7-14(17)19/h2,4-5,7,9,12,15H,1,3,6,8,10-11H2,(H,21,23)
InChIKeyURDKQIYPCLUFBT-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.47
Rot. Bonds5

About N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide

N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide (PubChem CID 23723494) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide.

Molecular Properties

Compound NameN-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide
PubChem CID23723494
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC NameN-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide
SMILESC=CCCC(=O)NC1CCCc2c1cnn2-c1ccccc1F
InChIInChI=1S/C18H20FN3O/c1-2-3-11-18(23)21-15-8-6-10-16-13(15)12-20-22(16)17-9-5-4-7-14(17)19/h2,4-5,7,9,12,15H,1,3,6,8,10-11H2,(H,21,23)
InChIKeyURDKQIYPCLUFBT-UHFFFAOYSA-N
XLogP3.47
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide?
The IUPAC name of N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide (CID 23723494) is N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide.
What is the SMILES notation for N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide?
The canonical SMILES for N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide is C=CCCC(=O)NC1CCCc2c1cnn2-c1ccccc1F.
What is the InChIKey of N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide?
The InChIKey is URDKQIYPCLUFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O/c1-2-3-11-18(23)21-15-8-6-10-16-13(15)12-20-22(16)17-9-5-4-7-14(17)19/h2,4-5,7,9,12,15H,1,3,6,8,10-11H2,(H,21,23).
What are the key properties of N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide?
N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide has a molecular weight of 313.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]pent-4-enamide is sourced from PubChem (CID 23723494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).