[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate

C21H16ClFN4O3 — CID 41225922

IUPAC[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1ccccc1-c1noc(COC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)n1
InChIInChI=1S/C21H16ClFN4O3/c1-12-5-3-4-6-16(12)20-24-17(30-26-20)11-29-21(28)18-13(2)25-27(19(18)22)15-9-7-14(23)8-10-15/h3-10H,11H2,1-2H3
InChIKeyPPFDLJGFJMEHCQ-UHFFFAOYSA-N
MW426.84 g/mol
LogP4.69
Rot. Bonds5

About [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (PubChem CID 41225922) has the molecular formula C21H16ClFN4O3 and a molecular weight of 426.84 g/mol. Its IUPAC name is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
PubChem CID41225922
Molecular FormulaC21H16ClFN4O3
Molecular Weight426.84 g/mol
Exact Mass426.09
IUPAC Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1ccccc1-c1noc(COC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)n1
InChIInChI=1S/C21H16ClFN4O3/c1-12-5-3-4-6-16(12)20-24-17(30-26-20)11-29-21(28)18-13(2)25-27(19(18)22)15-9-7-14(23)8-10-15/h3-10H,11H2,1-2H3
InChIKeyPPFDLJGFJMEHCQ-UHFFFAOYSA-N
XLogP4.69
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethylquinoline-3-carboxylate
CID 8825387
(3-methylphenyl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 18225000
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-pyrrole-2-carboxylate
CID 8550082
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 41388768
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,6-dichlorophenyl)acetate
CID 8013406
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9455836
[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-6-fluorobenzoate
CID 9414870
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
CID 8533566
(3,3-dimethyl-2-oxobutyl) 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691012
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7690919
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-3-carboxylate
CID 8607712
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4,5-dimethoxybenzoate
CID 7681084

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (CID 41225922) is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is Cc1ccccc1-c1noc(COC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)n1.
What is the InChIKey of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The InChIKey is PPFDLJGFJMEHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O3/c1-12-5-3-4-6-16(12)20-24-17(30-26-20)11-29-21(28)18-13(2)25-27(19(18)22)15-9-7-14(23)8-10-15/h3-10H,11H2,1-2H3.
What are the key properties of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate has a molecular weight of 426.84 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 41225922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).