(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

C21H18N4O3 — CID 2116736

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCc3nnc(-c4ccccc4)o3)cc2)n1
InChIInChI=1S/C21H18N4O3/c1-14-12-15(2)25(24-14)18-10-8-17(9-11-18)21(26)27-13-19-22-23-20(28-19)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3
InChIKeyDKCJQSHQRQQYCN-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.90
Rot. Bonds5

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 2116736) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID2116736
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCc3nnc(-c4ccccc4)o3)cc2)n1
InChIInChI=1S/C21H18N4O3/c1-14-12-15(2)25(24-14)18-10-8-17(9-11-18)21(26)27-13-19-22-23-20(28-19)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3
InChIKeyDKCJQSHQRQQYCN-UHFFFAOYSA-N
XLogP3.90
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.90
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 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 2116736) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCc3nnc(-c4ccccc4)o3)cc2)n1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is DKCJQSHQRQQYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-14-12-15(2)25(24-14)18-10-8-17(9-11-18)21(26)27-13-19-22-23-20(28-19)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 374.40 g/mol, XLogP of 3.90, 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 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 2116736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).