N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide

C23H26BrN3O3 — CID 19323074

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide
SMILESCCn1ncc(Br)c1CNC(=O)c1ccc(OC)c(COc2cc(C)ccc2C)c1
InChIInChI=1S/C23H26BrN3O3/c1-5-27-20(19(24)12-26-27)13-25-23(28)17-8-9-21(29-4)18(11-17)14-30-22-10-15(2)6-7-16(22)3/h6-12H,5,13-14H2,1-4H3,(H,25,28)
InChIKeyVGWFCJCCZOZDDL-UHFFFAOYSA-N
MW472.38 g/mol
LogP4.80
Rot. Bonds8

About N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide (PubChem CID 19323074) has the molecular formula C23H26BrN3O3 and a molecular weight of 472.38 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide
PubChem CID19323074
Molecular FormulaC23H26BrN3O3
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide
SMILESCCn1ncc(Br)c1CNC(=O)c1ccc(OC)c(COc2cc(C)ccc2C)c1
InChIInChI=1S/C23H26BrN3O3/c1-5-27-20(19(24)12-26-27)13-25-23(28)17-8-9-21(29-4)18(11-17)14-30-22-10-15(2)6-7-16(22)3/h6-12H,5,13-14H2,1-4H3,(H,25,28)
InChIKeyVGWFCJCCZOZDDL-UHFFFAOYSA-N
XLogP4.80
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,5-dimethylphenoxy)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-methoxybenzamide
CID 19290435
3-[(2,5-dimethylphenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-methoxybenzamide
CID 19467140
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444865
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569326
N-[2-(4-chloropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide
CID 19283421
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(4-chlorophenoxy)methyl]-4-methoxybenzamide
CID 19296430
3-[(2,5-dimethylphenoxy)methyl]-4-methoxy-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19410996
3-[(2,5-dimethylphenoxy)methyl]-4-methoxy-N-(1-methylpyrazol-3-yl)benzamide
CID 19405069
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19323046
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3,4-dimethoxybenzamide
CID 19296867
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide
CID 19282019
3-[(2,5-dimethylphenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methylbenzamide
CID 19456382

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide (CID 19323074) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide is CCn1ncc(Br)c1CNC(=O)c1ccc(OC)c(COc2cc(C)ccc2C)c1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide?
The InChIKey is VGWFCJCCZOZDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O3/c1-5-27-20(19(24)12-26-27)13-25-23(28)17-8-9-21(29-4)18(11-17)14-30-22-10-15(2)6-7-16(22)3/h6-12H,5,13-14H2,1-4H3,(H,25,28).
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide has a molecular weight of 472.38 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide is sourced from PubChem (CID 19323074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).