(E)-3-[5-(4-fluorophenyl)-3-propyl-1-quinolin-2-ylpyrazol-4-yl]prop-2-enal

C24H20FN3O — CID 88501009

IUPAC(E)-3-[5-(4-fluorophenyl)-3-propyl-1-quinolin-2-ylpyrazol-4-yl]prop-2-enal
SMILESCCCc1nn(-c2ccc3ccccc3n2)c(-c2ccc(F)cc2)c1/C=C/C=O
InChIInChI=1S/C24H20FN3O/c1-2-6-22-20(8-5-16-29)24(18-10-13-19(25)14-11-18)28(27-22)23-15-12-17-7-3-4-9-21(17)26-23/h3-5,7-16H,2,6H2,1H3/b8-5+
InChIKeyNKKOIIUESGATNL-VMPITWQZSA-N
MW385.44 g/mol
LogP5.39
Rot. Bonds6

About (E)-3-[5-(4-fluorophenyl)-3-propyl-1-quinolin-2-ylpyrazol-4-yl]prop-2-enal

(E)-3-[5-(4-fluorophenyl)-3-propyl-1-quinolin-2-ylpyrazol-4-yl]prop-2-enal (PubChem CID 88501009) has the molecular formula C24H20FN3O and a molecular weight of 385.44 g/mol. Its IUPAC name is (E)-3-[5-(4-fluorophenyl)-3-propyl-1-quinolin-2-ylpyrazol-4-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[5-(4-fluorophenyl)-3-propyl-1-quinolin-2-ylpyrazol-4-yl]prop-2-enal
PubChem CID88501009
Molecular FormulaC24H20FN3O
Molecular Weight385.44 g/mol
Exact Mass385.16
IUPAC Name(E)-3-[5-(4-fluorophenyl)-3-propyl-1-quinolin-2-ylpyrazol-4-yl]prop-2-enal
SMILESCCCc1nn(-c2ccc3ccccc3n2)c(-c2ccc(F)cc2)c1/C=C/C=O
InChIInChI=1S/C24H20FN3O/c1-2-6-22-20(8-5-16-29)24(18-10-13-19(25)14-11-18)28(27-22)23-15-12-17-7-3-4-9-21(17)26-23/h3-5,7-16H,2,6H2,1H3/b8-5+
InChIKeyNKKOIIUESGATNL-VMPITWQZSA-N
XLogP5.39
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.44
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-fluorophenyl)-3-propyl-1-quinolin-2-ylpyrazol-4-yl]prop-2-enal?
The IUPAC name of (E)-3-[5-(4-fluorophenyl)-3-propyl-1-quinolin-2-ylpyrazol-4-yl]prop-2-enal (CID 88501009) is (E)-3-[5-(4-fluorophenyl)-3-propyl-1-quinolin-2-ylpyrazol-4-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[5-(4-fluorophenyl)-3-propyl-1-quinolin-2-ylpyrazol-4-yl]prop-2-enal?
The canonical SMILES for (E)-3-[5-(4-fluorophenyl)-3-propyl-1-quinolin-2-ylpyrazol-4-yl]prop-2-enal is CCCc1nn(-c2ccc3ccccc3n2)c(-c2ccc(F)cc2)c1/C=C/C=O.
What is the InChIKey of (E)-3-[5-(4-fluorophenyl)-3-propyl-1-quinolin-2-ylpyrazol-4-yl]prop-2-enal?
The InChIKey is NKKOIIUESGATNL-VMPITWQZSA-N. The full InChI is InChI=1S/C24H20FN3O/c1-2-6-22-20(8-5-16-29)24(18-10-13-19(25)14-11-18)28(27-22)23-15-12-17-7-3-4-9-21(17)26-23/h3-5,7-16H,2,6H2,1H3/b8-5+.
What are the key properties of (E)-3-[5-(4-fluorophenyl)-3-propyl-1-quinolin-2-ylpyrazol-4-yl]prop-2-enal?
(E)-3-[5-(4-fluorophenyl)-3-propyl-1-quinolin-2-ylpyrazol-4-yl]prop-2-enal has a molecular weight of 385.44 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-fluorophenyl)-3-propyl-1-quinolin-2-ylpyrazol-4-yl]prop-2-enal is sourced from PubChem (CID 88501009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).