[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

C23H21FN4O3 — CID 55512008

IUPAC[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1ccc(-c2noc(COC(=O)c3c(C)nn(Cc4ccccc4)c3C)n2)cc1F
InChIInChI=1S/C23H21FN4O3/c1-14-9-10-18(11-19(14)24)22-25-20(31-27-22)13-30-23(29)21-15(2)26-28(16(21)3)12-17-7-5-4-6-8-17/h4-11H,12-13H2,1-3H3
InChIKeySNXQLNBFLFYRPK-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.40
Rot. Bonds6

About [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 55512008) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
PubChem CID55512008
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1ccc(-c2noc(COC(=O)c3c(C)nn(Cc4ccccc4)c3C)n2)cc1F
InChIInChI=1S/C23H21FN4O3/c1-14-9-10-18(11-19(14)24)22-25-20(31-27-22)13-30-23(29)21-15(2)26-28(16(21)3)12-17-7-5-4-6-8-17/h4-11H,12-13H2,1-3H3
InChIKeySNXQLNBFLFYRPK-UHFFFAOYSA-N
XLogP4.40
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate with MolForge

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Related Compounds

[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 155968344
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(trifluoromethyl)benzoate
CID 46519572
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-naphthalen-1-ylacetate
CID 46511613
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9455836
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxy-3-methoxybenzoate
CID 55512514
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 61273245
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 55509360
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,6-dimethylphenoxy)acetate
CID 46511581
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(methanesulfonamido)benzoate
CID 46567435
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-sulfamoylthiophene-3-carboxylate
CID 46511521
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 46511261
2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one
CID 87023120

Frequently Asked Questions

What is the IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (CID 55512008) is [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is Cc1ccc(-c2noc(COC(=O)c3c(C)nn(Cc4ccccc4)c3C)n2)cc1F.
What is the InChIKey of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is SNXQLNBFLFYRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-14-9-10-18(11-19(14)24)22-25-20(31-27-22)13-30-23(29)21-15(2)26-28(16(21)3)12-17-7-5-4-6-8-17/h4-11H,12-13H2,1-3H3.
What are the key properties of [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate?
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 420.44 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 55512008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).