methyl N-[1-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]ethyl]carbamate

C25H24Cl3N5O3 — CID 25150617

IUPACmethyl N-[1-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]ethyl]carbamate
SMILESCOC(=O)NC(C)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H24Cl3N5O3/c1-13(29-24(34)35-5)19-20(22-30-31-23(36-22)25(2,3)4)32-33(18-11-10-16(27)12-17(18)28)21(19)14-6-8-15(26)9-7-14/h6-13H,1-5H3,(H,29,34)
InChIKeyNWBHBTKCUROIPP-UHFFFAOYSA-N
MW548.86 g/mol
LogP7.26
Rot. Bonds5

About methyl N-[1-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]ethyl]carbamate

methyl N-[1-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]ethyl]carbamate (PubChem CID 25150617) has the molecular formula C25H24Cl3N5O3 and a molecular weight of 548.86 g/mol. Its IUPAC name is methyl N-[1-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]ethyl]carbamate
PubChem CID25150617
Molecular FormulaC25H24Cl3N5O3
Molecular Weight548.86 g/mol
Exact Mass547.09
IUPAC Namemethyl N-[1-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]ethyl]carbamate
SMILESCOC(=O)NC(C)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H24Cl3N5O3/c1-13(29-24(34)35-5)19-20(22-30-31-23(36-22)25(2,3)4)32-33(18-11-10-16(27)12-17(18)28)21(19)14-6-8-15(26)9-7-14/h6-13H,1-5H3,(H,29,34)
InChIKeyNWBHBTKCUROIPP-UHFFFAOYSA-N
XLogP7.26
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.86
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]ethyl]carbamate?
The IUPAC name of methyl N-[1-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]ethyl]carbamate (CID 25150617) is methyl N-[1-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[1-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[1-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]ethyl]carbamate is COC(=O)NC(C)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of methyl N-[1-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]ethyl]carbamate?
The InChIKey is NWBHBTKCUROIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl3N5O3/c1-13(29-24(34)35-5)19-20(22-30-31-23(36-22)25(2,3)4)32-33(18-11-10-16(27)12-17(18)28)21(19)14-6-8-15(26)9-7-14/h6-13H,1-5H3,(H,29,34).
What are the key properties of methyl N-[1-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]ethyl]carbamate?
methyl N-[1-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]ethyl]carbamate has a molecular weight of 548.86 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 25150617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).