N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(2,4-difluorophenoxy)methyl]-N-methylbenzamide

C20H18BrF2N3O2 — CID 19458530

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(2,4-difluorophenoxy)methyl]-N-methylbenzamide
SMILESCN(Cc1c(Br)cnn1C)C(=O)c1cccc(COc2ccc(F)cc2F)c1
InChIInChI=1S/C20H18BrF2N3O2/c1-25(11-18-16(21)10-24-26(18)2)20(27)14-5-3-4-13(8-14)12-28-19-7-6-15(22)9-17(19)23/h3-10H,11-12H2,1-2H3
InChIKeyKFAAFJAVPUCHSX-UHFFFAOYSA-N
MW450.28 g/mol
LogP4.31
Rot. Bonds6

About N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(2,4-difluorophenoxy)methyl]-N-methylbenzamide

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(2,4-difluorophenoxy)methyl]-N-methylbenzamide (PubChem CID 19458530) has the molecular formula C20H18BrF2N3O2 and a molecular weight of 450.28 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(2,4-difluorophenoxy)methyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(2,4-difluorophenoxy)methyl]-N-methylbenzamide
PubChem CID19458530
Molecular FormulaC20H18BrF2N3O2
Molecular Weight450.28 g/mol
Exact Mass449.06
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(2,4-difluorophenoxy)methyl]-N-methylbenzamide
SMILESCN(Cc1c(Br)cnn1C)C(=O)c1cccc(COc2ccc(F)cc2F)c1
InChIInChI=1S/C20H18BrF2N3O2/c1-25(11-18-16(21)10-24-26(18)2)20(27)14-5-3-4-13(8-14)12-28-19-7-6-15(22)9-17(19)23/h3-10H,11-12H2,1-2H3
InChIKeyKFAAFJAVPUCHSX-UHFFFAOYSA-N
XLogP4.31
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.28
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2-bromophenoxy)methyl]-N-methylbenzamide
CID 19460297
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide
CID 19460553
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(2-bromophenoxy)methyl]-N-methylbenzamide
CID 19458380
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]-N-methylbenzamide
CID 19460398
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-cyano-N-methylbenzamide
CID 19458560
3-[(2,4-difluorophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19292613
3-[(2,4-difluorophenoxy)methyl]-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]benzamide
CID 19469059
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methylbenzamide
CID 19458527
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide
CID 19458448
3-[(2,4-dichlorophenoxy)methyl]-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19458220
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(2,5-dimethylphenoxy)methyl]-N-methylthiophene-2-carboxamide
CID 19471731
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-[(2,4-difluorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19279022

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(2,4-difluorophenoxy)methyl]-N-methylbenzamide?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(2,4-difluorophenoxy)methyl]-N-methylbenzamide (CID 19458530) is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(2,4-difluorophenoxy)methyl]-N-methylbenzamide.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(2,4-difluorophenoxy)methyl]-N-methylbenzamide?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(2,4-difluorophenoxy)methyl]-N-methylbenzamide is CN(Cc1c(Br)cnn1C)C(=O)c1cccc(COc2ccc(F)cc2F)c1.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(2,4-difluorophenoxy)methyl]-N-methylbenzamide?
The InChIKey is KFAAFJAVPUCHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF2N3O2/c1-25(11-18-16(21)10-24-26(18)2)20(27)14-5-3-4-13(8-14)12-28-19-7-6-15(22)9-17(19)23/h3-10H,11-12H2,1-2H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(2,4-difluorophenoxy)methyl]-N-methylbenzamide?
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(2,4-difluorophenoxy)methyl]-N-methylbenzamide has a molecular weight of 450.28 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(2,4-difluorophenoxy)methyl]-N-methylbenzamide is sourced from PubChem (CID 19458530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).