(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C22H19N3O3 — CID 2106152

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCc2nnc(-c3ccccc3)o2)c(C)n1-c1ccccc1
InChIInChI=1S/C22H19N3O3/c1-15-13-19(16(2)25(15)18-11-7-4-8-12-18)22(26)27-14-20-23-24-21(28-20)17-9-5-3-6-10-17/h3-13H,14H2,1-2H3
InChIKeyDSMFVRRFGJORGD-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.50
Rot. Bonds5

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 2106152) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID2106152
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCc2nnc(-c3ccccc3)o2)c(C)n1-c1ccccc1
InChIInChI=1S/C22H19N3O3/c1-15-13-19(16(2)25(15)18-11-7-4-8-12-18)22(26)27-14-20-23-24-21(28-20)17-9-5-3-6-10-17/h3-13H,14H2,1-2H3
InChIKeyDSMFVRRFGJORGD-UHFFFAOYSA-N
XLogP4.50
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 2108242
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2116736
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 16275847
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-ethyl-3-methylquinoline-4-carboxylate
CID 2416482
4-[5-(4-Carboxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 118443922
(5-Phenyl-1,3,4-oxadiazol-2-YL)methyl 5-oxo-1-phenyl-3-pyrrolidinecarboxylate
CID 2994939
(3,5-Dimethyl-1-phenylpyrazol-4-yl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methanol
CID 16264810
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 16338889
5-Methyl-1,2-diphenyl-1H-pyrrole-3-carboxylic acid ethyl ester
CID 9901102
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 3-ethyl-2-propylquinoline-4-carboxylate
CID 2472726
5-[5-Fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]-1,3,4-oxadiazole-2-carboxylic acid
CID 166559029
Ethyl 5-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-propan-2-ylindol-3-yl]-1,3,4-oxadiazole-2-carboxylate
CID 166559043

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 2106152) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is Cc1cc(C(=O)OCc2nnc(-c3ccccc3)o2)c(C)n1-c1ccccc1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is DSMFVRRFGJORGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-15-13-19(16(2)25(15)18-11-7-4-8-12-18)22(26)27-14-20-23-24-21(28-20)17-9-5-3-6-10-17/h3-13H,14H2,1-2H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 2106152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).