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

C14H9ClN4O — CID 136782438

IUPAC4-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(-c2nc(Cc3ccccc3Cl)no2)c[nH]1
InChIInChI=1S/C14H9ClN4O/c15-12-4-2-1-3-9(12)6-13-18-14(20-19-13)10-5-11(7-16)17-8-10/h1-5,8,17H,6H2
InChIKeyZLJZBBWSJKDYTP-UHFFFAOYSA-N
MW284.71 g/mol
LogP3.18
Rot. Bonds3

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

4-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile (PubChem CID 136782438) has the molecular formula C14H9ClN4O and a molecular weight of 284.71 g/mol. Its IUPAC name is 4-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
PubChem CID136782438
Molecular FormulaC14H9ClN4O
Molecular Weight284.71 g/mol
Exact Mass284.05
IUPAC Name4-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1cc(-c2nc(Cc3ccccc3Cl)no2)c[nH]1
InChIInChI=1S/C14H9ClN4O/c15-12-4-2-1-3-9(12)6-13-18-14(20-19-13)10-5-11(7-16)17-8-10/h1-5,8,17H,6H2
InChIKeyZLJZBBWSJKDYTP-UHFFFAOYSA-N
XLogP3.18
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.71
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-benzyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-2-carbonitrile
CID 136782420
4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136782450
4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136782440
5-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 63259856
5-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136908026
5-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine
CID 64528488
4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136771141
4-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136701103
2-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813444
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136782415
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136908045
5-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136908018

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 4-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile (CID 136782438) is 4-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 4-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 4-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile is N#Cc1cc(-c2nc(Cc3ccccc3Cl)no2)c[nH]1.
What is the InChIKey of 4-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
The InChIKey is ZLJZBBWSJKDYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O/c15-12-4-2-1-3-9(12)6-13-18-14(20-19-13)10-5-11(7-16)17-8-10/h1-5,8,17H,6H2.
What are the key properties of 4-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile?
4-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile has a molecular weight of 284.71 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 136782438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).