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

C13H7ClFN5O — CID 136770949

IUPAC4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile
SMILESN#Cc1[nH]ncc1-c1nc(Cc2cccc(Cl)c2F)no1
InChIInChI=1S/C13H7ClFN5O/c14-9-3-1-2-7(12(9)15)4-11-18-13(21-20-11)8-6-17-19-10(8)5-16/h1-3,6H,4H2,(H,17,19)
InChIKeyPBMJVLAZKXGYSJ-UHFFFAOYSA-N
MW303.68 g/mol
LogP2.71
Rot. Bonds3

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

4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile (PubChem CID 136770949) has the molecular formula C13H7ClFN5O and a molecular weight of 303.68 g/mol. Its IUPAC name is 4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile
PubChem CID136770949
Molecular FormulaC13H7ClFN5O
Molecular Weight303.68 g/mol
Exact Mass303.03
IUPAC Name4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile
SMILESN#Cc1[nH]ncc1-c1nc(Cc2cccc(Cl)c2F)no1
InChIInChI=1S/C13H7ClFN5O/c14-9-3-1-2-7(12(9)15)4-11-18-13(21-20-11)8-6-17-19-10(8)5-16/h1-3,6H,4H2,(H,17,19)
InChIKeyPBMJVLAZKXGYSJ-UHFFFAOYSA-N
XLogP2.71
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.68
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile?
The IUPAC name of 4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile (CID 136770949) is 4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile.
What is the SMILES notation for 4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile?
The canonical SMILES for 4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile is N#Cc1[nH]ncc1-c1nc(Cc2cccc(Cl)c2F)no1.
What is the InChIKey of 4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile?
The InChIKey is PBMJVLAZKXGYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFN5O/c14-9-3-1-2-7(12(9)15)4-11-18-13(21-20-11)8-6-17-19-10(8)5-16/h1-3,6H,4H2,(H,17,19).
What are the key properties of 4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile?
4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile has a molecular weight of 303.68 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile is sourced from PubChem (CID 136770949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).