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

C27H26BrN3O3 — CID 19394593

IUPACN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide
SMILESCCOc1ccc(OCc2cccc(C(=O)Nc3nn(Cc4ccc(C)cc4)cc3Br)c2)cc1
InChIInChI=1S/C27H26BrN3O3/c1-3-33-23-11-13-24(14-12-23)34-18-21-5-4-6-22(15-21)27(32)29-26-25(28)17-31(30-26)16-20-9-7-19(2)8-10-20/h4-15,17H,3,16,18H2,1-2H3,(H,29,30,32)
InChIKeyYJFWPMQHOILAGQ-UHFFFAOYSA-N
MW520.43 g/mol
LogP6.23
Rot. Bonds9

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

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide (PubChem CID 19394593) has the molecular formula C27H26BrN3O3 and a molecular weight of 520.43 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide
PubChem CID19394593
Molecular FormulaC27H26BrN3O3
Molecular Weight520.43 g/mol
Exact Mass519.12
IUPAC NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide
SMILESCCOc1ccc(OCc2cccc(C(=O)Nc3nn(Cc4ccc(C)cc4)cc3Br)c2)cc1
InChIInChI=1S/C27H26BrN3O3/c1-3-33-23-11-13-24(14-12-23)34-18-21-5-4-6-22(15-21)27(32)29-26-25(28)17-31(30-26)16-20-9-7-19(2)8-10-20/h4-15,17H,3,16,18H2,1-2H3,(H,29,30,32)
InChIKeyYJFWPMQHOILAGQ-UHFFFAOYSA-N
XLogP6.23
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.43
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]benzamide
CID 19394542
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide
CID 19394532
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide
CID 19401125
3-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19398662
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19409118
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-bromophenoxy)methyl]benzamide
CID 19287484
3-[(4-ethylphenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19401679
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(2-bromophenoxy)methyl]benzamide
CID 19345085
N-(1-benzyl-5-methylpyrazol-3-yl)-3-[(4-ethoxyphenoxy)methyl]benzamide
CID 19337507
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]benzamide
CID 19284353
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

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide?
The IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide (CID 19394593) is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide.
What is the SMILES notation for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide?
The canonical SMILES for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide is CCOc1ccc(OCc2cccc(C(=O)Nc3nn(Cc4ccc(C)cc4)cc3Br)c2)cc1.
What is the InChIKey of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide?
The InChIKey is YJFWPMQHOILAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O3/c1-3-33-23-11-13-24(14-12-23)34-18-21-5-4-6-22(15-21)27(32)29-26-25(28)17-31(30-26)16-20-9-7-19(2)8-10-20/h4-15,17H,3,16,18H2,1-2H3,(H,29,30,32).
What are the key properties of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide?
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide has a molecular weight of 520.43 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[(4-ethoxyphenoxy)methyl]benzamide is sourced from PubChem (CID 19394593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).