5-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile

C14H8ClFN4O — CID 136907998

IUPAC5-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1ccc(-c2nc(Cc3c(F)cccc3Cl)no2)[nH]1
InChIInChI=1S/C14H8ClFN4O/c15-10-2-1-3-11(16)9(10)6-13-19-14(21-20-13)12-5-4-8(7-17)18-12/h1-5,18H,6H2
InChIKeyYZKHIGAVTCFDSC-UHFFFAOYSA-N
MW302.70 g/mol
LogP3.32
Rot. Bonds3

About 5-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile

5-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile (PubChem CID 136907998) has the molecular formula C14H8ClFN4O and a molecular weight of 302.70 g/mol. Its IUPAC name is 5-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
PubChem CID136907998
Molecular FormulaC14H8ClFN4O
Molecular Weight302.70 g/mol
Exact Mass302.04
IUPAC Name5-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1ccc(-c2nc(Cc3c(F)cccc3Cl)no2)[nH]1
InChIInChI=1S/C14H8ClFN4O/c15-10-2-1-3-11(16)9(10)6-13-19-14(21-20-13)12-5-4-8(7-17)18-12/h1-5,18H,6H2
InChIKeyYZKHIGAVTCFDSC-UHFFFAOYSA-N
XLogP3.32
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.70
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136908026
5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136683187
4-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
CID 63024030
5-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 63022649
5-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136770692
5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136683214
5-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136908018
3-[(2-chloro-6-fluorophenyl)methyl]-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-1,2,4-oxadiazole
CID 56854202
N-[[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 63022131
5-(3-amino-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136770759
4-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136782438
5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136683202

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 5-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile (CID 136907998) is 5-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 5-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 5-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile is N#Cc1ccc(-c2nc(Cc3c(F)cccc3Cl)no2)[nH]1.
What is the InChIKey of 5-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The InChIKey is YZKHIGAVTCFDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFN4O/c15-10-2-1-3-11(16)9(10)6-13-19-14(21-20-13)12-5-4-8(7-17)18-12/h1-5,18H,6H2.
What are the key properties of 5-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
5-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile has a molecular weight of 302.70 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 136907998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).