2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole

C19H13Cl3N4O2 — CID 44513325

IUPAC2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3ccc(Cl)c(Cl)c3)o2)c1C
InChIInChI=1S/C19H13Cl3N4O2/c1-10-13(9-23-26(10)16-8-12(20)4-6-17(16)27-2)19-25-24-18(28-19)11-3-5-14(21)15(22)7-11/h3-9H,1-2H3
InChIKeyQYBVEGZPNZFILA-UHFFFAOYSA-N
MW435.70 g/mol
LogP5.87
Rot. Bonds4

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

2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole (PubChem CID 44513325) has the molecular formula C19H13Cl3N4O2 and a molecular weight of 435.70 g/mol. Its IUPAC name is 2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole
PubChem CID44513325
Molecular FormulaC19H13Cl3N4O2
Molecular Weight435.70 g/mol
Exact Mass434.01
IUPAC Name2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3ccc(Cl)c(Cl)c3)o2)c1C
InChIInChI=1S/C19H13Cl3N4O2/c1-10-13(9-23-26(10)16-8-12(20)4-6-17(16)27-2)19-25-24-18(28-19)11-3-5-14(21)15(22)7-11/h3-9H,1-2H3
InChIKeyQYBVEGZPNZFILA-UHFFFAOYSA-N
XLogP5.87
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.70
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole (CID 44513325) is 2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole is COc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3ccc(Cl)c(Cl)c3)o2)c1C.
What is the InChIKey of 2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole?
The InChIKey is QYBVEGZPNZFILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N4O2/c1-10-13(9-23-26(10)16-8-12(20)4-6-17(16)27-2)19-25-24-18(28-19)11-3-5-14(21)15(22)7-11/h3-9H,1-2H3.
What are the key properties of 2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole?
2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole has a molecular weight of 435.70 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 44513325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).