N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide

C24H17BrCl2FN3O2 — CID 19345139

IUPACN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)c1ccc(COc2ccc(F)cc2)cc1
InChIInChI=1S/C24H17BrCl2FN3O2/c25-20-13-31(12-16-3-10-21(26)22(27)11-16)30-23(20)29-24(32)17-4-1-15(2-5-17)14-33-19-8-6-18(28)7-9-19/h1-11,13H,12,14H2,(H,29,30,32)
InChIKeyBRXCNQQPLDSZIO-UHFFFAOYSA-N
MW549.23 g/mol
LogP6.97
Rot. Bonds7

About N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide (PubChem CID 19345139) has the molecular formula C24H17BrCl2FN3O2 and a molecular weight of 549.23 g/mol. Its IUPAC name is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide
PubChem CID19345139
Molecular FormulaC24H17BrCl2FN3O2
Molecular Weight549.23 g/mol
Exact Mass546.99
IUPAC NameN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)c1ccc(COc2ccc(F)cc2)cc1
InChIInChI=1S/C24H17BrCl2FN3O2/c25-20-13-31(12-16-3-10-21(26)22(27)11-16)30-23(20)29-24(32)17-4-1-15(2-5-17)14-33-19-8-6-18(28)7-9-19/h1-11,13H,12,14H2,(H,29,30,32)
InChIKeyBRXCNQQPLDSZIO-UHFFFAOYSA-N
XLogP6.97
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.23
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19345019
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19345156
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 11154069
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-(difluoromethoxy)benzamide
CID 19347230
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19409199
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]benzamide
CID 19284353
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(2-bromophenoxy)methyl]benzamide
CID 19345085
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide
CID 19345093
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-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-methoxyphenoxy)methyl]benzamide
CID 19392792
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzamide
CID 19284352
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19396648

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide?
The IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide (CID 19345139) is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide.
What is the SMILES notation for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide?
The canonical SMILES for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide is O=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)c1ccc(COc2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide?
The InChIKey is BRXCNQQPLDSZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrCl2FN3O2/c25-20-13-31(12-16-3-10-21(26)22(27)11-16)30-23(20)29-24(32)17-4-1-15(2-5-17)14-33-19-8-6-18(28)7-9-19/h1-11,13H,12,14H2,(H,29,30,32).
What are the key properties of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide?
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide has a molecular weight of 549.23 g/mol, XLogP of 6.97, 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-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide is sourced from PubChem (CID 19345139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).