fluoro 1-[[4-(3-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate

C21H14FN3O4 — CID 87258850

IUPACfluoro 1-[[4-(3-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate
SMILESO=Cc1ccn(-c2ccc(Cn3cc(C(=O)OF)c(=O)c4ccccc43)cc2)n1
InChIInChI=1S/C21H14FN3O4/c22-29-21(28)18-12-24(19-4-2-1-3-17(19)20(18)27)11-14-5-7-16(8-6-14)25-10-9-15(13-26)23-25/h1-10,12-13H,11H2
InChIKeyRXLWMBJOIQIQPY-UHFFFAOYSA-N
MW391.36 g/mol
LogP3.09
Rot. Bonds5

About fluoro 1-[[4-(3-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate

fluoro 1-[[4-(3-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate (PubChem CID 87258850) has the molecular formula C21H14FN3O4 and a molecular weight of 391.36 g/mol. Its IUPAC name is fluoro 1-[[4-(3-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namefluoro 1-[[4-(3-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate
PubChem CID87258850
Molecular FormulaC21H14FN3O4
Molecular Weight391.36 g/mol
Exact Mass391.10
IUPAC Namefluoro 1-[[4-(3-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate
SMILESO=Cc1ccn(-c2ccc(Cn3cc(C(=O)OF)c(=O)c4ccccc43)cc2)n1
InChIInChI=1S/C21H14FN3O4/c22-29-21(28)18-12-24(19-4-2-1-3-17(19)20(18)27)11-14-5-7-16(8-6-14)25-10-9-15(13-26)23-25/h1-10,12-13H,11H2
InChIKeyRXLWMBJOIQIQPY-UHFFFAOYSA-N
XLogP3.09
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluoro 1-[[4-(3-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of fluoro 1-[[4-(3-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate (CID 87258850) is fluoro 1-[[4-(3-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for fluoro 1-[[4-(3-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for fluoro 1-[[4-(3-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate is O=Cc1ccn(-c2ccc(Cn3cc(C(=O)OF)c(=O)c4ccccc43)cc2)n1.
What is the InChIKey of fluoro 1-[[4-(3-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is RXLWMBJOIQIQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O4/c22-29-21(28)18-12-24(19-4-2-1-3-17(19)20(18)27)11-14-5-7-16(8-6-14)25-10-9-15(13-26)23-25/h1-10,12-13H,11H2.
What are the key properties of fluoro 1-[[4-(3-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate?
fluoro 1-[[4-(3-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 391.36 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 1-[[4-(3-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 87258850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).