4-[(2-bromophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide

C25H20BrClFN3O2 — CID 19345449

IUPAC4-[(2-bromophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(COc3ccccc3Br)cc2)nn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C25H20BrClFN3O2/c1-16-12-24(30-31(16)14-19-10-11-20(28)13-22(19)27)29-25(32)18-8-6-17(7-9-18)15-33-23-5-3-2-4-21(23)26/h2-13H,14-15H2,1H3,(H,29,30,32)
InChIKeyCZRQOKRPRWNCDT-UHFFFAOYSA-N
MW528.81 g/mol
LogP6.63
Rot. Bonds7

About 4-[(2-bromophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide

4-[(2-bromophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide (PubChem CID 19345449) has the molecular formula C25H20BrClFN3O2 and a molecular weight of 528.81 g/mol. Its IUPAC name is 4-[(2-bromophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[(2-bromophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
PubChem CID19345449
Molecular FormulaC25H20BrClFN3O2
Molecular Weight528.81 g/mol
Exact Mass527.04
IUPAC Name4-[(2-bromophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(COc3ccccc3Br)cc2)nn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C25H20BrClFN3O2/c1-16-12-24(30-31(16)14-19-10-11-20(28)13-22(19)27)29-25(32)18-8-6-17(7-9-18)15-33-23-5-3-2-4-21(23)26/h2-13H,14-15H2,1H3,(H,29,30,32)
InChIKeyCZRQOKRPRWNCDT-UHFFFAOYSA-N
XLogP6.63
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.81
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19345604
4-[(2,4-dichlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19337198
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19345492
4-[(3-chlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19337296
4-[(3-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19335279
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-chloro-5-methylphenoxy)methyl]benzamide
CID 19402979
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19345599
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide
CID 19345522
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19345533
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzamide
CID 19345454
N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(2,3,5,6-tetrafluorophenoxy)methyl]benzamide
CID 19284030
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methylbenzamide
CID 19335243

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide?
The IUPAC name of 4-[(2-bromophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide (CID 19345449) is 4-[(2-bromophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide.
What is the SMILES notation for 4-[(2-bromophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide?
The canonical SMILES for 4-[(2-bromophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2ccc(COc3ccccc3Br)cc2)nn1Cc1ccc(F)cc1Cl.
What is the InChIKey of 4-[(2-bromophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide?
The InChIKey is CZRQOKRPRWNCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrClFN3O2/c1-16-12-24(30-31(16)14-19-10-11-20(28)13-22(19)27)29-25(32)18-8-6-17(7-9-18)15-33-23-5-3-2-4-21(23)26/h2-13H,14-15H2,1H3,(H,29,30,32).
What are the key properties of 4-[(2-bromophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide?
4-[(2-bromophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide has a molecular weight of 528.81 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 19345449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).