N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(4-tert-butylphenoxy)methyl]benzamide

C23H26BrN3O2 — CID 19282948

IUPACN-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(4-tert-butylphenoxy)methyl]benzamide
SMILESCC(C)(C)c1ccc(OCc2cccc(C(=O)NCCn3cc(Br)cn3)c2)cc1
InChIInChI=1S/C23H26BrN3O2/c1-23(2,3)19-7-9-21(10-8-19)29-16-17-5-4-6-18(13-17)22(28)25-11-12-27-15-20(24)14-26-27/h4-10,13-15H,11-12,16H2,1-3H3,(H,25,28)
InChIKeyLENBYCHFHLBSLC-UHFFFAOYSA-N
MW456.38 g/mol
LogP4.95
Rot. Bonds7

About N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(4-tert-butylphenoxy)methyl]benzamide

N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(4-tert-butylphenoxy)methyl]benzamide (PubChem CID 19282948) has the molecular formula C23H26BrN3O2 and a molecular weight of 456.38 g/mol. Its IUPAC name is N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(4-tert-butylphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(4-tert-butylphenoxy)methyl]benzamide
PubChem CID19282948
Molecular FormulaC23H26BrN3O2
Molecular Weight456.38 g/mol
Exact Mass455.12
IUPAC NameN-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(4-tert-butylphenoxy)methyl]benzamide
SMILESCC(C)(C)c1ccc(OCc2cccc(C(=O)NCCn3cc(Br)cn3)c2)cc1
InChIInChI=1S/C23H26BrN3O2/c1-23(2,3)19-7-9-21(10-8-19)29-16-17-5-4-6-18(13-17)22(28)25-11-12-27-15-20(24)14-26-27/h4-10,13-15H,11-12,16H2,1-3H3,(H,25,28)
InChIKeyLENBYCHFHLBSLC-UHFFFAOYSA-N
XLogP4.95
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-bromophenoxy)methyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]benzamide
CID 19283361
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
CID 19282819
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
CID 19282912
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-tert-butylphenoxy)methyl]benzamide
CID 19323155
3-[(4-ethoxyphenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19574757
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19282878
3-[(4-tert-butylphenoxy)methyl]-N-[3-(dimethylamino)propyl]benzamide
CID 19578403
3-[(4-bromophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)benzamide
CID 19332260
N-[3-(4-bromopyrazol-1-yl)propyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19297491
3-[(4-tert-butylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346925
methyl 4-[[3-[(4-tert-butylphenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylate
CID 19342284
3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide
CID 19408634

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(4-tert-butylphenoxy)methyl]benzamide?
The IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(4-tert-butylphenoxy)methyl]benzamide (CID 19282948) is N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(4-tert-butylphenoxy)methyl]benzamide.
What is the SMILES notation for N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(4-tert-butylphenoxy)methyl]benzamide?
The canonical SMILES for N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(4-tert-butylphenoxy)methyl]benzamide is CC(C)(C)c1ccc(OCc2cccc(C(=O)NCCn3cc(Br)cn3)c2)cc1.
What is the InChIKey of N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(4-tert-butylphenoxy)methyl]benzamide?
The InChIKey is LENBYCHFHLBSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O2/c1-23(2,3)19-7-9-21(10-8-19)29-16-17-5-4-6-18(13-17)22(28)25-11-12-27-15-20(24)14-26-27/h4-10,13-15H,11-12,16H2,1-3H3,(H,25,28).
What are the key properties of N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(4-tert-butylphenoxy)methyl]benzamide?
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(4-tert-butylphenoxy)methyl]benzamide has a molecular weight of 456.38 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(4-tert-butylphenoxy)methyl]benzamide is sourced from PubChem (CID 19282948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).