N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]benzamide

C25H21BrClN3O2 — CID 19394542

IUPACN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]benzamide
SMILESCc1ccc(Cn2cc(Br)c(NC(=O)c3cccc(COc4ccc(Cl)cc4)c3)n2)cc1
InChIInChI=1S/C25H21BrClN3O2/c1-17-5-7-18(8-6-17)14-30-15-23(26)24(29-30)28-25(31)20-4-2-3-19(13-20)16-32-22-11-9-21(27)10-12-22/h2-13,15H,14,16H2,1H3,(H,28,29,31)
InChIKeyJXKYNKHZKAAECB-UHFFFAOYSA-N
MW510.82 g/mol
LogP6.49
Rot. Bonds7

About N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]benzamide

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]benzamide (PubChem CID 19394542) has the molecular formula C25H21BrClN3O2 and a molecular weight of 510.82 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]benzamide
PubChem CID19394542
Molecular FormulaC25H21BrClN3O2
Molecular Weight510.82 g/mol
Exact Mass509.05
IUPAC NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]benzamide
SMILESCc1ccc(Cn2cc(Br)c(NC(=O)c3cccc(COc4ccc(Cl)cc4)c3)n2)cc1
InChIInChI=1S/C25H21BrClN3O2/c1-17-5-7-18(8-6-17)14-30-15-23(26)24(29-30)28-25(31)20-4-2-3-19(13-20)16-32-22-11-9-21(27)10-12-22/h2-13,15H,14,16H2,1H3,(H,28,29,31)
InChIKeyJXKYNKHZKAAECB-UHFFFAOYSA-N
XLogP6.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.82
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide
CID 19394593
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide
CID 19394532
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]benzamide
CID 19284353
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzamide
CID 19284352
3-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19398662
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-bromophenoxy)methyl]benzamide
CID 19287484
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(2-bromophenoxy)methyl]benzamide
CID 19345085
3-[(4-chlorophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19283686
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19284224
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-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
CID 19287355
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19409118

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]benzamide?
The IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]benzamide (CID 19394542) is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]benzamide.
What is the SMILES notation for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]benzamide?
The canonical SMILES for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]benzamide is Cc1ccc(Cn2cc(Br)c(NC(=O)c3cccc(COc4ccc(Cl)cc4)c3)n2)cc1.
What is the InChIKey of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]benzamide?
The InChIKey is JXKYNKHZKAAECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrClN3O2/c1-17-5-7-18(8-6-17)14-30-15-23(26)24(29-30)28-25(31)20-4-2-3-19(13-20)16-32-22-11-9-21(27)10-12-22/h2-13,15H,14,16H2,1H3,(H,28,29,31).
What are the key properties of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]benzamide?
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]benzamide has a molecular weight of 510.82 g/mol, XLogP of 6.49, 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-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]benzamide is sourced from PubChem (CID 19394542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).