2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pyrazin-2-yl-1,3,4-oxadiazole

C22H13Cl3N6O — CID 24810043

IUPAC2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pyrazin-2-yl-1,3,4-oxadiazole
SMILESCc1c(-c2nnc(-c3cnccn3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H13Cl3N6O/c1-12-19(22-29-28-21(32-22)17-11-26-8-9-27-17)30-31(18-7-6-15(24)10-16(18)25)20(12)13-2-4-14(23)5-3-13/h2-11H,1H3
InChIKeyHIJIBVDTUURNGD-UHFFFAOYSA-N
MW483.75 g/mol
LogP6.31
Rot. Bonds4

About 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pyrazin-2-yl-1,3,4-oxadiazole

2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pyrazin-2-yl-1,3,4-oxadiazole (PubChem CID 24810043) has the molecular formula C22H13Cl3N6O and a molecular weight of 483.75 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pyrazin-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pyrazin-2-yl-1,3,4-oxadiazole
PubChem CID24810043
Molecular FormulaC22H13Cl3N6O
Molecular Weight483.75 g/mol
Exact Mass482.02
IUPAC Name2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pyrazin-2-yl-1,3,4-oxadiazole
SMILESCc1c(-c2nnc(-c3cnccn3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H13Cl3N6O/c1-12-19(22-29-28-21(32-22)17-11-26-8-9-27-17)30-31(18-7-6-15(24)10-16(18)25)20(12)13-2-4-14(23)5-3-13/h2-11H,1H3
InChIKeyHIJIBVDTUURNGD-UHFFFAOYSA-N
XLogP6.31
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.75
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pyrazin-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pyrazin-2-yl-1,3,4-oxadiazole (CID 24810043) is 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pyrazin-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pyrazin-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pyrazin-2-yl-1,3,4-oxadiazole is Cc1c(-c2nnc(-c3cnccn3)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pyrazin-2-yl-1,3,4-oxadiazole?
The InChIKey is HIJIBVDTUURNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl3N6O/c1-12-19(22-29-28-21(32-22)17-11-26-8-9-27-17)30-31(18-7-6-15(24)10-16(18)25)20(12)13-2-4-14(23)5-3-13/h2-11H,1H3.
What are the key properties of 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pyrazin-2-yl-1,3,4-oxadiazole?
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pyrazin-2-yl-1,3,4-oxadiazole has a molecular weight of 483.75 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pyrazin-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 24810043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).