4-chloro-N-(4-cyanophenyl)-3-methyl-1,2-oxazole-5-carboxamide

C12H8ClN3O2 — CID 24761546

IUPAC4-chloro-N-(4-cyanophenyl)-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1noc(C(=O)Nc2ccc(C#N)cc2)c1Cl
InChIInChI=1S/C12H8ClN3O2/c1-7-10(13)11(18-16-7)12(17)15-9-4-2-8(6-14)3-5-9/h2-5H,1H3,(H,15,17)
InChIKeyPYWUOLZZEYYVMZ-UHFFFAOYSA-N
MW261.67 g/mol
LogP2.76
Rot. Bonds2

About 4-chloro-N-(4-cyanophenyl)-3-methyl-1,2-oxazole-5-carboxamide

4-chloro-N-(4-cyanophenyl)-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 24761546) has the molecular formula C12H8ClN3O2 and a molecular weight of 261.67 g/mol. Its IUPAC name is 4-chloro-N-(4-cyanophenyl)-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(4-cyanophenyl)-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID24761546
Molecular FormulaC12H8ClN3O2
Molecular Weight261.67 g/mol
Exact Mass261.03
IUPAC Name4-chloro-N-(4-cyanophenyl)-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1noc(C(=O)Nc2ccc(C#N)cc2)c1Cl
InChIInChI=1S/C12H8ClN3O2/c1-7-10(13)11(18-16-7)12(17)15-9-4-2-8(6-14)3-5-9/h2-5H,1H3,(H,15,17)
InChIKeyPYWUOLZZEYYVMZ-UHFFFAOYSA-N
XLogP2.76
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethylphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 6622808
N-(4-cyanophenyl)-3,5-dimethylisoxazole-4-carboxamide
CID 2741509
N-(2-ethylphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 7669432
N-(4-cyanophenyl)-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 8145913
N-(4-acetylphenyl)-4-chloro-3-methyl-1,2-oxazole-5-carboxamide
CID 17095608
4-chloro-N-(3-chlorophenyl)-3-methylisoxazole-5-carboxamide
CID 20868352
4-chloro-N-(2-hydroxy-5-methylphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 20868353
3-methyl-N-(4-methylphenyl)isoxazole-5-carboxamide
CID 6619782
N-(3-acetylphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 5309251
N-benzyl-4-chloro-3-methyl-1,2-oxazole-5-carboxamide
CID 9550479
4-chloro-3-methyl-N-(4-methylphenyl)-5-isoxazolecarboxamide
CID 9550985
4-chloro-N-(4-ethylphenyl)-3-methyl-5-isoxazolecarboxamide
CID 9550988

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-cyanophenyl)-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of 4-chloro-N-(4-cyanophenyl)-3-methyl-1,2-oxazole-5-carboxamide (CID 24761546) is 4-chloro-N-(4-cyanophenyl)-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-(4-cyanophenyl)-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-(4-cyanophenyl)-3-methyl-1,2-oxazole-5-carboxamide is Cc1noc(C(=O)Nc2ccc(C#N)cc2)c1Cl.
What is the InChIKey of 4-chloro-N-(4-cyanophenyl)-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is PYWUOLZZEYYVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O2/c1-7-10(13)11(18-16-7)12(17)15-9-4-2-8(6-14)3-5-9/h2-5H,1H3,(H,15,17).
What are the key properties of 4-chloro-N-(4-cyanophenyl)-3-methyl-1,2-oxazole-5-carboxamide?
4-chloro-N-(4-cyanophenyl)-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 261.67 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-cyanophenyl)-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 24761546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).