2-chloro-3-methyl-4-(propylamino)benzonitrile;2-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazole

C22H21ClN6O — CID 143851495

IUPAC2-chloro-3-methyl-4-(propylamino)benzonitrile;2-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazole
SMILESCCCNc1ccc(C#N)c(Cl)c1C.c1cnn(-c2ccc(-c3nnco3)cc2)c1
InChIInChI=1S/C11H13ClN2.C11H8N4O/c1-3-6-14-10-5-4-9(7-13)11(12)8(10)2;1-6-13-15(7-1)10-4-2-9(3-5-10)11-14-12-8-16-11/h4-5,14H,3,6H2,1-2H3;1-8H
InChIKeyZGHMZBBVBKEDNG-UHFFFAOYSA-N
MW420.90 g/mol
LogP5.26
Rot. Bonds5

About 2-chloro-3-methyl-4-(propylamino)benzonitrile;2-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazole

2-chloro-3-methyl-4-(propylamino)benzonitrile;2-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazole (PubChem CID 143851495) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is 2-chloro-3-methyl-4-(propylamino)benzonitrile;2-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-chloro-3-methyl-4-(propylamino)benzonitrile;2-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazole
PubChem CID143851495
Molecular FormulaC22H21ClN6O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC Name2-chloro-3-methyl-4-(propylamino)benzonitrile;2-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazole
SMILESCCCNc1ccc(C#N)c(Cl)c1C.c1cnn(-c2ccc(-c3nnco3)cc2)c1
InChIInChI=1S/C11H13ClN2.C11H8N4O/c1-3-6-14-10-5-4-9(7-13)11(12)8(10)2;1-6-13-15(7-1)10-4-2-9(3-5-10)11-14-12-8-16-11/h4-5,14H,3,6H2,1-2H3;1-8H
InChIKeyZGHMZBBVBKEDNG-UHFFFAOYSA-N
XLogP5.26
TPSA92.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-4-(propylamino)benzonitrile;2-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-chloro-3-methyl-4-(propylamino)benzonitrile;2-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazole (CID 143851495) is 2-chloro-3-methyl-4-(propylamino)benzonitrile;2-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-chloro-3-methyl-4-(propylamino)benzonitrile;2-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-chloro-3-methyl-4-(propylamino)benzonitrile;2-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazole is CCCNc1ccc(C#N)c(Cl)c1C.c1cnn(-c2ccc(-c3nnco3)cc2)c1.
What is the InChIKey of 2-chloro-3-methyl-4-(propylamino)benzonitrile;2-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazole?
The InChIKey is ZGHMZBBVBKEDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2.C11H8N4O/c1-3-6-14-10-5-4-9(7-13)11(12)8(10)2;1-6-13-15(7-1)10-4-2-9(3-5-10)11-14-12-8-16-11/h4-5,14H,3,6H2,1-2H3;1-8H.
What are the key properties of 2-chloro-3-methyl-4-(propylamino)benzonitrile;2-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazole?
2-chloro-3-methyl-4-(propylamino)benzonitrile;2-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazole has a molecular weight of 420.90 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-4-(propylamino)benzonitrile;2-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 143851495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).