N-butyl-4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-methylbenzamide

C25H26FN5O2 — CID 46086294

IUPACN-butyl-4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-methylbenzamide
SMILESCCCCN(C)C(=O)c1ccc(-n2nc(-c3nnc(C)o3)c(C)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H26FN5O2/c1-5-6-15-30(4)25(32)19-9-13-21(14-10-19)31-23(18-7-11-20(26)12-8-18)16(2)22(29-31)24-28-27-17(3)33-24/h7-14H,5-6,15H2,1-4H3
InChIKeySFQYITBPMNDCHU-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.22
Rot. Bonds7

About N-butyl-4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-methylbenzamide

N-butyl-4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-methylbenzamide (PubChem CID 46086294) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is N-butyl-4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-butyl-4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-methylbenzamide
PubChem CID46086294
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC NameN-butyl-4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-methylbenzamide
SMILESCCCCN(C)C(=O)c1ccc(-n2nc(-c3nnc(C)o3)c(C)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H26FN5O2/c1-5-6-15-30(4)25(32)19-9-13-21(14-10-19)31-23(18-7-11-20(26)12-8-18)16(2)22(29-31)24-28-27-17(3)33-24/h7-14H,5-6,15H2,1-4H3
InChIKeySFQYITBPMNDCHU-UHFFFAOYSA-N
XLogP5.22
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-methylbenzamide?
The IUPAC name of N-butyl-4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-methylbenzamide (CID 46086294) is N-butyl-4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-methylbenzamide.
What is the SMILES notation for N-butyl-4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-methylbenzamide?
The canonical SMILES for N-butyl-4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-methylbenzamide is CCCCN(C)C(=O)c1ccc(-n2nc(-c3nnc(C)o3)c(C)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of N-butyl-4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-methylbenzamide?
The InChIKey is SFQYITBPMNDCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-5-6-15-30(4)25(32)19-9-13-21(14-10-19)31-23(18-7-11-20(26)12-8-18)16(2)22(29-31)24-28-27-17(3)33-24/h7-14H,5-6,15H2,1-4H3.
What are the key properties of N-butyl-4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-methylbenzamide?
N-butyl-4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-methylbenzamide has a molecular weight of 447.51 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[5-(4-fluorophenyl)-4-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-methylbenzamide is sourced from PubChem (CID 46086294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).