1-[4-[2-ethyl-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one

C22H23FN4O — CID 155667156

IUPAC1-[4-[2-ethyl-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2c3ccc(-c4cccc(F)c4)cc3nn2CC)CC1
InChIInChI=1S/C22H23FN4O/c1-3-21(28)25-10-12-26(13-11-25)22-19-9-8-17(15-20(19)24-27(22)4-2)16-6-5-7-18(23)14-16/h3,5-9,14-15H,1,4,10-13H2,2H3
InChIKeyKIOUHKXYVOONFH-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.70
Rot. Bonds4

About 1-[4-[2-ethyl-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-ethyl-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 155667156) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-[4-[2-ethyl-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-ethyl-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID155667156
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name1-[4-[2-ethyl-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2c3ccc(-c4cccc(F)c4)cc3nn2CC)CC1
InChIInChI=1S/C22H23FN4O/c1-3-21(28)25-10-12-26(13-11-25)22-19-9-8-17(15-20(19)24-27(22)4-2)16-6-5-7-18(23)14-16/h3,5-9,14-15H,1,4,10-13H2,2H3
InChIKeyKIOUHKXYVOONFH-UHFFFAOYSA-N
XLogP3.70
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-ethyl-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-ethyl-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one (CID 155667156) is 1-[4-[2-ethyl-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-ethyl-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-ethyl-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2c3ccc(-c4cccc(F)c4)cc3nn2CC)CC1.
What is the InChIKey of 1-[4-[2-ethyl-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KIOUHKXYVOONFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-3-21(28)25-10-12-26(13-11-25)22-19-9-8-17(15-20(19)24-27(22)4-2)16-6-5-7-18(23)14-16/h3,5-9,14-15H,1,4,10-13H2,2H3.
What are the key properties of 1-[4-[2-ethyl-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[2-ethyl-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 378.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-ethyl-6-(3-fluorophenyl)indazol-3-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155667156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).