ethyl 5-fluoro-1-[[4-(4-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate

C23H18FN3O4 — CID 86654210

IUPACethyl 5-fluoro-1-[[4-(4-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(-n3cc(C=O)cn3)cc2)c2cccc(F)c2c1=O
InChIInChI=1S/C23H18FN3O4/c1-2-31-23(30)18-13-26(20-5-3-4-19(24)21(20)22(18)29)11-15-6-8-17(9-7-15)27-12-16(14-28)10-25-27/h3-10,12-14H,2,11H2,1H3
InChIKeyYBJKZAZCHPTWHZ-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.36
Rot. Bonds6

About ethyl 5-fluoro-1-[[4-(4-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate

ethyl 5-fluoro-1-[[4-(4-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate (PubChem CID 86654210) has the molecular formula C23H18FN3O4 and a molecular weight of 419.41 g/mol. Its IUPAC name is ethyl 5-fluoro-1-[[4-(4-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-1-[[4-(4-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate
PubChem CID86654210
Molecular FormulaC23H18FN3O4
Molecular Weight419.41 g/mol
Exact Mass419.13
IUPAC Nameethyl 5-fluoro-1-[[4-(4-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(-n3cc(C=O)cn3)cc2)c2cccc(F)c2c1=O
InChIInChI=1S/C23H18FN3O4/c1-2-31-23(30)18-13-26(20-5-3-4-19(24)21(20)22(18)29)11-15-6-8-17(9-7-15)27-12-16(14-28)10-25-27/h3-10,12-14H,2,11H2,1H3
InChIKeyYBJKZAZCHPTWHZ-UHFFFAOYSA-N
XLogP3.36
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.36
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 ethyl 5-fluoro-1-[[4-(4-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 5-fluoro-1-[[4-(4-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate (CID 86654210) is ethyl 5-fluoro-1-[[4-(4-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-1-[[4-(4-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 5-fluoro-1-[[4-(4-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(Cc2ccc(-n3cc(C=O)cn3)cc2)c2cccc(F)c2c1=O.
What is the InChIKey of ethyl 5-fluoro-1-[[4-(4-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is YBJKZAZCHPTWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4/c1-2-31-23(30)18-13-26(20-5-3-4-19(24)21(20)22(18)29)11-15-6-8-17(9-7-15)27-12-16(14-28)10-25-27/h3-10,12-14H,2,11H2,1H3.
What are the key properties of ethyl 5-fluoro-1-[[4-(4-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate?
ethyl 5-fluoro-1-[[4-(4-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 419.41 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-1-[[4-(4-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 86654210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).