3-fluoropropyl 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoate

C27H21FN4O3 — CID 59369971

IUPAC3-fluoropropyl 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoate
SMILESO=C(OCCCF)c1cccc(-n2ccc(=O)c(-c3ccnn3-c3cccc4ccccc34)n2)c1
InChIInChI=1S/C27H21FN4O3/c28-14-5-17-35-27(34)20-8-3-9-21(18-20)31-16-13-25(33)26(30-31)24-12-15-29-32(24)23-11-4-7-19-6-1-2-10-22(19)23/h1-4,6-13,15-16,18H,5,14,17H2
InChIKeyTUUCVQNZVYAVFD-UHFFFAOYSA-N
MW468.49 g/mol
LogP4.75
Rot. Bonds7

About 3-fluoropropyl 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoate

3-fluoropropyl 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoate (PubChem CID 59369971) has the molecular formula C27H21FN4O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is 3-fluoropropyl 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoate.

Molecular Properties

Compound Name3-fluoropropyl 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoate
PubChem CID59369971
Molecular FormulaC27H21FN4O3
Molecular Weight468.49 g/mol
Exact Mass468.16
IUPAC Name3-fluoropropyl 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoate
SMILESO=C(OCCCF)c1cccc(-n2ccc(=O)c(-c3ccnn3-c3cccc4ccccc34)n2)c1
InChIInChI=1S/C27H21FN4O3/c28-14-5-17-35-27(34)20-8-3-9-21(18-20)31-16-13-25(33)26(30-31)24-12-15-29-32(24)23-11-4-7-19-6-1-2-10-22(19)23/h1-4,6-13,15-16,18H,5,14,17H2
InChIKeyTUUCVQNZVYAVFD-UHFFFAOYSA-N
XLogP4.75
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoic acid
CID 91035591
1-(3-bromophenyl)-3-(2-naphthalen-1-ylpyrazol-3-yl)pyridazin-4-one
CID 59370097
3-fluoropropyl 3-[3-[C-(2-iminoethyl)-N-naphthalen-1-ylcarbonimidoyl]-4-oxopyridazin-1-yl]benzoate
CID 91334085
3-[3-(2-isoquinolin-5-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzonitrile
CID 46220258
3-(2-isoquinolin-4-ylpyrazol-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyridazin-4-one
CID 59369985
3-[2-(2-methylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 59436228
N-[3-[3-[2-(2-fluorophenyl)pyrazol-3-yl]-4-oxopyridazin-1-yl]phenyl]propanamide
CID 71111854
ethyl 2-[5-[1-(3-methylsulfonylphenyl)-4-oxopyridazin-3-yl]pyrazol-1-yl]pyridine-4-carboxylate
CID 59370107
3-[2-(2-fluorophenyl)pyrazol-3-yl]-1-quinolin-6-ylpyridazin-4-one
CID 59453404
3-(2-isoquinolin-5-ylpyrazol-3-yl)-1-[4-(trifluoromethylsulfonyl)phenyl]pyridazin-4-one
CID 59369952
3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 46219819
3-(2-pyridin-2-ylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one
CID 46218711

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoate?
The IUPAC name of 3-fluoropropyl 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoate (CID 59369971) is 3-fluoropropyl 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoate.
What is the SMILES notation for 3-fluoropropyl 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoate?
The canonical SMILES for 3-fluoropropyl 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoate is O=C(OCCCF)c1cccc(-n2ccc(=O)c(-c3ccnn3-c3cccc4ccccc34)n2)c1.
What is the InChIKey of 3-fluoropropyl 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoate?
The InChIKey is TUUCVQNZVYAVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O3/c28-14-5-17-35-27(34)20-8-3-9-21(18-20)31-16-13-25(33)26(30-31)24-12-15-29-32(24)23-11-4-7-19-6-1-2-10-22(19)23/h1-4,6-13,15-16,18H,5,14,17H2.
What are the key properties of 3-fluoropropyl 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoate?
3-fluoropropyl 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoate has a molecular weight of 468.49 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl 3-[3-(2-naphthalen-1-ylpyrazol-3-yl)-4-oxopyridazin-1-yl]benzoate is sourced from PubChem (CID 59369971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).