N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide

C17H17F2N3O — CID 23723377

IUPACN-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide
SMILESC=CCC(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1
InChIInChI=1S/C17H17F2N3O/c1-2-4-17(23)21-15-5-3-6-16-14(15)10-20-22(16)13-8-11(18)7-12(19)9-13/h2,7-10,15H,1,3-6H2,(H,21,23)
InChIKeyFYFRTVHXIXPKHQ-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.22
Rot. Bonds4

About N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide

N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide (PubChem CID 23723377) has the molecular formula C17H17F2N3O and a molecular weight of 317.34 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide
PubChem CID23723377
Molecular FormulaC17H17F2N3O
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC NameN-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide
SMILESC=CCC(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1
InChIInChI=1S/C17H17F2N3O/c1-2-4-17(23)21-15-5-3-6-16-14(15)10-20-22(16)13-8-11(18)7-12(19)9-13/h2,7-10,15H,1,3-6H2,(H,21,23)
InChIKeyFYFRTVHXIXPKHQ-UHFFFAOYSA-N
XLogP3.22
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.22
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-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide (CID 23723377) is N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide is C=CCC(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide?
The InChIKey is FYFRTVHXIXPKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O/c1-2-4-17(23)21-15-5-3-6-16-14(15)10-20-22(16)13-8-11(18)7-12(19)9-13/h2,7-10,15H,1,3-6H2,(H,21,23).
What are the key properties of N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide?
N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide has a molecular weight of 317.34 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]but-3-enamide is sourced from PubChem (CID 23723377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).