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

C20H14ClFN4O3 — CID 7690931

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C20H14ClFN4O3/c1-12-17(18(21)26(25-12)15-9-7-14(22)8-10-15)20(27)28-11-16-23-24-19(29-16)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeySOBJNIHIMAIHBZ-UHFFFAOYSA-N
MW412.81 g/mol
LogP4.38
Rot. Bonds5

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

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (PubChem CID 7690931) has the molecular formula C20H14ClFN4O3 and a molecular weight of 412.81 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
PubChem CID7690931
Molecular FormulaC20H14ClFN4O3
Molecular Weight412.81 g/mol
Exact Mass412.07
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C20H14ClFN4O3/c1-12-17(18(21)26(25-12)15-9-7-14(22)8-10-15)20(27)28-11-16-23-24-19(29-16)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeySOBJNIHIMAIHBZ-UHFFFAOYSA-N
XLogP4.38
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.81
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (CID 7690931) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCc1nnc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The InChIKey is SOBJNIHIMAIHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O3/c1-12-17(18(21)26(25-12)15-9-7-14(22)8-10-15)20(27)28-11-16-23-24-19(29-16)13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate has a molecular weight of 412.81 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 7690931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).