5-[(4-fluorophenyl)methyl]-3,7-dimethyl-[1,2]oxazolo[4,5-d]pyridazin-4-one

C14H12FN3O2 — CID 126666024

IUPAC5-[(4-fluorophenyl)methyl]-3,7-dimethyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1nn(Cc2ccc(F)cc2)c(=O)c2c(C)noc12
InChIInChI=1S/C14H12FN3O2/c1-8-12-13(20-17-8)9(2)16-18(14(12)19)7-10-3-5-11(15)6-4-10/h3-6H,7H2,1-2H3
InChIKeyJAYQWYVLSNWOBF-UHFFFAOYSA-N
MW273.27 g/mol
LogP2.19
Rot. Bonds2

About 5-[(4-fluorophenyl)methyl]-3,7-dimethyl-[1,2]oxazolo[4,5-d]pyridazin-4-one

5-[(4-fluorophenyl)methyl]-3,7-dimethyl-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 126666024) has the molecular formula C14H12FN3O2 and a molecular weight of 273.27 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-3,7-dimethyl-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-3,7-dimethyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID126666024
Molecular FormulaC14H12FN3O2
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC Name5-[(4-fluorophenyl)methyl]-3,7-dimethyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1nn(Cc2ccc(F)cc2)c(=O)c2c(C)noc12
InChIInChI=1S/C14H12FN3O2/c1-8-12-13(20-17-8)9(2)16-18(14(12)19)7-10-3-5-11(15)6-4-10/h3-6H,7H2,1-2H3
InChIKeyJAYQWYVLSNWOBF-UHFFFAOYSA-N
XLogP2.19
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,7-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 126666046
3,7-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 126666093
3,7-dimethyl-5-(3-methylbutyl)-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 126666217
7-(5-amino-2-methylphenyl)-3-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 126665915
1-[(4-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 79784476
1-[(4-fluorophenyl)methyl]-5-methylpyrazole
CID 63278751
5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile
CID 63787754
1-(3,4-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846861
(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(5-methylfuran-2-yl)prop-2-en-1-one
CID 46663370
2-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294269
5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-(2-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 126666156
5-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 8833290

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-3,7-dimethyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-3,7-dimethyl-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 126666024) is 5-[(4-fluorophenyl)methyl]-3,7-dimethyl-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-3,7-dimethyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-3,7-dimethyl-[1,2]oxazolo[4,5-d]pyridazin-4-one is Cc1nn(Cc2ccc(F)cc2)c(=O)c2c(C)noc12.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-3,7-dimethyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is JAYQWYVLSNWOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2/c1-8-12-13(20-17-8)9(2)16-18(14(12)19)7-10-3-5-11(15)6-4-10/h3-6H,7H2,1-2H3.
What are the key properties of 5-[(4-fluorophenyl)methyl]-3,7-dimethyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
5-[(4-fluorophenyl)methyl]-3,7-dimethyl-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 273.27 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-3,7-dimethyl-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 126666024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).