4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile

C15H13N5O — CID 136770677

IUPAC4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile
SMILESCc1cc(C)cc(Cc2noc(-c3cn[nH]c3C#N)n2)c1
InChIInChI=1S/C15H13N5O/c1-9-3-10(2)5-11(4-9)6-14-18-15(21-20-14)12-8-17-19-13(12)7-16/h3-5,8H,6H2,1-2H3,(H,17,19)
InChIKeyIQAMUZOEODNTGD-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.54
Rot. Bonds3

About 4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile

4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile (PubChem CID 136770677) has the molecular formula C15H13N5O and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile
PubChem CID136770677
Molecular FormulaC15H13N5O
Molecular Weight279.30 g/mol
Exact Mass279.11
IUPAC Name4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile
SMILESCc1cc(C)cc(Cc2noc(-c3cn[nH]c3C#N)n2)c1
InChIInChI=1S/C15H13N5O/c1-9-3-10(2)5-11(4-9)6-14-18-15(21-20-14)12-8-17-19-13(12)7-16/h3-5,8H,6H2,1-2H3,(H,17,19)
InChIKeyIQAMUZOEODNTGD-UHFFFAOYSA-N
XLogP2.54
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile
CID 136770964
4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile
CID 136770949
5-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 63154285
3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524442
4-[3-(1-methoxycycloheptyl)-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile
CID 136771094
4-[3-(3-fluoro-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile
CID 136810239
[5-(5-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]methanol
CID 136817942
4-[3-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile
CID 136771082
[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 63758819
5-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136770692
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methylbenzonitrile
CID 103827449
3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104677013

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile?
The IUPAC name of 4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile (CID 136770677) is 4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile.
What is the SMILES notation for 4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile?
The canonical SMILES for 4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile is Cc1cc(C)cc(Cc2noc(-c3cn[nH]c3C#N)n2)c1.
What is the InChIKey of 4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile?
The InChIKey is IQAMUZOEODNTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O/c1-9-3-10(2)5-11(4-9)6-14-18-15(21-20-14)12-8-17-19-13(12)7-16/h3-5,8H,6H2,1-2H3,(H,17,19).
What are the key properties of 4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile?
4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile has a molecular weight of 279.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile is sourced from PubChem (CID 136770677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).