3-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide

C28H28ClN3O4 — CID 19341138

IUPAC3-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
SMILESCOc1ccc(Cn2nc(C)c(NC(=O)c3cccc(COc4cccc(Cl)c4)c3)c2C)cc1OC
InChIInChI=1S/C28H28ClN3O4/c1-18-27(19(2)32(31-18)16-20-11-12-25(34-3)26(14-20)35-4)30-28(33)22-8-5-7-21(13-22)17-36-24-10-6-9-23(29)15-24/h5-15H,16-17H2,1-4H3,(H,30,33)
InChIKeyOHTCQPFBNRBHOU-UHFFFAOYSA-N
MW506.00 g/mol
LogP6.05
Rot. Bonds9

About 3-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide

3-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide (PubChem CID 19341138) has the molecular formula C28H28ClN3O4 and a molecular weight of 506.00 g/mol. Its IUPAC name is 3-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
PubChem CID19341138
Molecular FormulaC28H28ClN3O4
Molecular Weight506.00 g/mol
Exact Mass505.18
IUPAC Name3-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
SMILESCOc1ccc(Cn2nc(C)c(NC(=O)c3cccc(COc4cccc(Cl)c4)c3)c2C)cc1OC
InChIInChI=1S/C28H28ClN3O4/c1-18-27(19(2)32(31-18)16-20-11-12-25(34-3)26(14-20)35-4)30-28(33)22-8-5-7-21(13-22)17-36-24-10-6-9-23(29)15-24/h5-15H,16-17H2,1-4H3,(H,30,33)
InChIKeyOHTCQPFBNRBHOU-UHFFFAOYSA-N
XLogP6.05
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.00
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19408421
3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19335979
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3-chlorophenoxy)methyl]benzamide
CID 19335847
N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide
CID 19341334
4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411936
3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19396109
3-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338003
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19408332
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19411816
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19408425
3-[(4-ethoxyphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19409671
5-chloro-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methoxybenzamide
CID 19341336

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The IUPAC name of 3-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide (CID 19341138) is 3-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The canonical SMILES for 3-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide is COc1ccc(Cn2nc(C)c(NC(=O)c3cccc(COc4cccc(Cl)c4)c3)c2C)cc1OC.
What is the InChIKey of 3-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The InChIKey is OHTCQPFBNRBHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4/c1-18-27(19(2)32(31-18)16-20-11-12-25(34-3)26(14-20)35-4)30-28(33)22-8-5-7-21(13-22)17-36-24-10-6-9-23(29)15-24/h5-15H,16-17H2,1-4H3,(H,30,33).
What are the key properties of 3-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
3-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide has a molecular weight of 506.00 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide is sourced from PubChem (CID 19341138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).