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

C20H16ClN5O4 — CID 44513326

IUPAC2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3ccc(C)c([N+](=O)[O-])c3)o2)c1C
InChIInChI=1S/C20H16ClN5O4/c1-11-4-5-13(8-16(11)26(27)28)19-23-24-20(30-19)15-10-22-25(12(15)2)17-9-14(21)6-7-18(17)29-3/h4-10H,1-3H3
InChIKeyMYLANHFBEPWMHX-UHFFFAOYSA-N
MW425.83 g/mol
LogP4.78
Rot. Bonds5

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

2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 44513326) has the molecular formula C20H16ClN5O4 and a molecular weight of 425.83 g/mol. Its IUPAC name is 2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazole
PubChem CID44513326
Molecular FormulaC20H16ClN5O4
Molecular Weight425.83 g/mol
Exact Mass425.09
IUPAC Name2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3ccc(C)c([N+](=O)[O-])c3)o2)c1C
InChIInChI=1S/C20H16ClN5O4/c1-11-4-5-13(8-16(11)26(27)28)19-23-24-20(30-19)15-10-22-25(12(15)2)17-9-14(21)6-7-18(17)29-3/h4-10H,1-3H3
InChIKeyMYLANHFBEPWMHX-UHFFFAOYSA-N
XLogP4.78
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.83
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazole (CID 44513326) is 2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazole is COc1ccc(Cl)cc1-n1ncc(-c2nnc(-c3ccc(C)c([N+](=O)[O-])c3)o2)c1C.
What is the InChIKey of 2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is MYLANHFBEPWMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O4/c1-11-4-5-13(8-16(11)26(27)28)19-23-24-20(30-19)15-10-22-25(12(15)2)17-9-14(21)6-7-18(17)29-3/h4-10H,1-3H3.
What are the key properties of 2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazole?
2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 425.83 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 44513326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).