N-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazol-2-amine

C22H20Cl3N5O — CID 66844270

IUPACN-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazol-2-amine
SMILESCc1c(-c2nnc(NC(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H20Cl3N5O/c1-12-18(20-27-28-21(31-20)26-22(2,3)4)29-30(17-10-9-15(24)11-16(17)25)19(12)13-5-7-14(23)8-6-13/h5-11H,1-4H3,(H,26,28)
InChIKeyZLLVBEHLWBKFHD-UHFFFAOYSA-N
MW476.80 g/mol
LogP7.07
Rot. Bonds4

About N-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazol-2-amine

N-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazol-2-amine (PubChem CID 66844270) has the molecular formula C22H20Cl3N5O and a molecular weight of 476.80 g/mol. Its IUPAC name is N-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazol-2-amine
PubChem CID66844270
Molecular FormulaC22H20Cl3N5O
Molecular Weight476.80 g/mol
Exact Mass475.07
IUPAC NameN-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazol-2-amine
SMILESCc1c(-c2nnc(NC(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H20Cl3N5O/c1-12-18(20-27-28-21(31-20)26-22(2,3)4)29-30(17-10-9-15(24)11-16(17)25)19(12)13-5-7-14(23)8-6-13/h5-11H,1-4H3,(H,26,28)
InChIKeyZLLVBEHLWBKFHD-UHFFFAOYSA-N
XLogP7.07
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.80
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazol-2-amine (CID 66844270) is N-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazol-2-amine is Cc1c(-c2nnc(NC(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of N-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazol-2-amine?
The InChIKey is ZLLVBEHLWBKFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N5O/c1-12-18(20-27-28-21(31-20)26-22(2,3)4)29-30(17-10-9-15(24)11-16(17)25)19(12)13-5-7-14(23)8-6-13/h5-11H,1-4H3,(H,26,28).
What are the key properties of N-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazol-2-amine?
N-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazol-2-amine has a molecular weight of 476.80 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 66844270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).