1-(4-fluorophenyl)-6-(furan-2-yl)-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one

C20H18FN3O2 — CID 17168566

IUPAC1-(4-fluorophenyl)-6-(furan-2-yl)-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one
SMILESC=CCNc1nn(-c2ccc(F)cc2)c2c1C(=O)CC(c1ccco1)C2
InChIInChI=1S/C20H18FN3O2/c1-2-9-22-20-19-16(24(23-20)15-7-5-14(21)6-8-15)11-13(12-17(19)25)18-4-3-10-26-18/h2-8,10,13H,1,9,11-12H2,(H,22,23)
InChIKeyXKERUGXRURHPAZ-UHFFFAOYSA-N
MW351.38 g/mol
LogP4.11
Rot. Bonds5

About 1-(4-fluorophenyl)-6-(furan-2-yl)-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one

1-(4-fluorophenyl)-6-(furan-2-yl)-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one (PubChem CID 17168566) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-(furan-2-yl)-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-(furan-2-yl)-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one
PubChem CID17168566
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name1-(4-fluorophenyl)-6-(furan-2-yl)-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one
SMILESC=CCNc1nn(-c2ccc(F)cc2)c2c1C(=O)CC(c1ccco1)C2
InChIInChI=1S/C20H18FN3O2/c1-2-9-22-20-19-16(24(23-20)15-7-5-14(21)6-8-15)11-13(12-17(19)25)18-4-3-10-26-18/h2-8,10,13H,1,9,11-12H2,(H,22,23)
InChIKeyXKERUGXRURHPAZ-UHFFFAOYSA-N
XLogP4.11
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(4-fluorophenyl)-6-(furan-2-yl)-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(4-fluorophenyl)-6-(furan-2-yl)-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one (CID 17168566) is 1-(4-fluorophenyl)-6-(furan-2-yl)-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-6-(furan-2-yl)-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-6-(furan-2-yl)-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one is C=CCNc1nn(-c2ccc(F)cc2)c2c1C(=O)CC(c1ccco1)C2.
What is the InChIKey of 1-(4-fluorophenyl)-6-(furan-2-yl)-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one?
The InChIKey is XKERUGXRURHPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-2-9-22-20-19-16(24(23-20)15-7-5-14(21)6-8-15)11-13(12-17(19)25)18-4-3-10-26-18/h2-8,10,13H,1,9,11-12H2,(H,22,23).
What are the key properties of 1-(4-fluorophenyl)-6-(furan-2-yl)-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one?
1-(4-fluorophenyl)-6-(furan-2-yl)-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one has a molecular weight of 351.38 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-(furan-2-yl)-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 17168566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).