N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dichlorophenoxy)methyl]benzamide

C24H16BrCl3FN3O2 — CID 19287286

IUPACN-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dichlorophenoxy)methyl]benzamide
SMILESO=C(Nc1nn(Cc2c(F)cccc2Cl)cc1Br)c1ccc(COc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H16BrCl3FN3O2/c25-18-12-32(11-17-19(27)2-1-3-21(17)29)31-23(18)30-24(33)15-6-4-14(5-7-15)13-34-22-9-8-16(26)10-20(22)28/h1-10,12H,11,13H2,(H,30,31,33)
InChIKeyFUDQEUFDDQRQFY-UHFFFAOYSA-N
MW583.67 g/mol
LogP7.62
Rot. Bonds7

About N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dichlorophenoxy)methyl]benzamide

N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dichlorophenoxy)methyl]benzamide (PubChem CID 19287286) has the molecular formula C24H16BrCl3FN3O2 and a molecular weight of 583.67 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dichlorophenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dichlorophenoxy)methyl]benzamide
PubChem CID19287286
Molecular FormulaC24H16BrCl3FN3O2
Molecular Weight583.67 g/mol
Exact Mass580.95
IUPAC NameN-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dichlorophenoxy)methyl]benzamide
SMILESO=C(Nc1nn(Cc2c(F)cccc2Cl)cc1Br)c1ccc(COc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H16BrCl3FN3O2/c25-18-12-32(11-17-19(27)2-1-3-21(17)29)31-23(18)30-24(33)15-6-4-14(5-7-15)13-34-22-9-8-16(26)10-20(22)28/h1-10,12H,11,13H2,(H,30,31,33)
InChIKeyFUDQEUFDDQRQFY-UHFFFAOYSA-N
XLogP7.62
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
CID 19287342
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
CID 19287355
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
CID 19287359
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19287053
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide
CID 19287258
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19396648
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-fluorobenzamide
CID 19287277
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]benzamide
CID 19284353
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-bromophenoxy)methyl]benzamide
CID 19287458
4-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19407319
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide
CID 19287488
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 19287273

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dichlorophenoxy)methyl]benzamide?
The IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dichlorophenoxy)methyl]benzamide (CID 19287286) is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dichlorophenoxy)methyl]benzamide.
What is the SMILES notation for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dichlorophenoxy)methyl]benzamide?
The canonical SMILES for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dichlorophenoxy)methyl]benzamide is O=C(Nc1nn(Cc2c(F)cccc2Cl)cc1Br)c1ccc(COc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dichlorophenoxy)methyl]benzamide?
The InChIKey is FUDQEUFDDQRQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrCl3FN3O2/c25-18-12-32(11-17-19(27)2-1-3-21(17)29)31-23(18)30-24(33)15-6-4-14(5-7-15)13-34-22-9-8-16(26)10-20(22)28/h1-10,12H,11,13H2,(H,30,31,33).
What are the key properties of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dichlorophenoxy)methyl]benzamide?
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dichlorophenoxy)methyl]benzamide has a molecular weight of 583.67 g/mol, XLogP of 7.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dichlorophenoxy)methyl]benzamide is sourced from PubChem (CID 19287286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).