3-[(3-bromophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide

C20H20BrN3O2 — CID 19393406

IUPAC3-[(3-bromophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
SMILESCc1nn(C)c(C)c1NC(=O)c1cccc(COc2cccc(Br)c2)c1
InChIInChI=1S/C20H20BrN3O2/c1-13-19(14(2)24(3)23-13)22-20(25)16-7-4-6-15(10-16)12-26-18-9-5-8-17(21)11-18/h4-11H,12H2,1-3H3,(H,22,25)
InChIKeyANVSXZALIHPKDU-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.63
Rot. Bonds5

About 3-[(3-bromophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide

3-[(3-bromophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide (PubChem CID 19393406) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is 3-[(3-bromophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name3-[(3-bromophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
PubChem CID19393406
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name3-[(3-bromophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
SMILESCc1nn(C)c(C)c1NC(=O)c1cccc(COc2cccc(Br)c2)c1
InChIInChI=1S/C20H20BrN3O2/c1-13-19(14(2)24(3)23-13)22-20(25)16-7-4-6-15(10-16)12-26-18-9-5-8-17(21)11-18/h4-11H,12H2,1-3H3,(H,22,25)
InChIKeyANVSXZALIHPKDU-UHFFFAOYSA-N
XLogP4.63
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-bromophenoxy)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 19282192
3-[(4-chloro-2-methylphenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 19393502
3-[(3-bromophenoxy)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 19295448
3-[(3-bromophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284828
3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19335979
3-[(3-bromophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19283705
3-[(3-bromophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19409574
4-[(2-bromophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 19393367
methyl 4-[(3-bromobenzoyl)amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95749063
4-[[3-[(3-bromophenoxy)methyl]benzoyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 19400443
3-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19341138
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide
CID 19402000

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide?
The IUPAC name of 3-[(3-bromophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide (CID 19393406) is 3-[(3-bromophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide.
What is the SMILES notation for 3-[(3-bromophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide?
The canonical SMILES for 3-[(3-bromophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide is Cc1nn(C)c(C)c1NC(=O)c1cccc(COc2cccc(Br)c2)c1.
What is the InChIKey of 3-[(3-bromophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide?
The InChIKey is ANVSXZALIHPKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-13-19(14(2)24(3)23-13)22-20(25)16-7-4-6-15(10-16)12-26-18-9-5-8-17(21)11-18/h4-11H,12H2,1-3H3,(H,22,25).
What are the key properties of 3-[(3-bromophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide?
3-[(3-bromophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide has a molecular weight of 414.30 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide is sourced from PubChem (CID 19393406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).