3-[[4-[2-[4-[(4-chlorophenoxy)methyl]phenyl]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide

C29H28ClN3O3 — CID 161458389

IUPAC3-[[4-[2-[4-[(4-chlorophenoxy)methyl]phenyl]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2nc(C)c(CC(=O)c3ccc(COc4ccc(Cl)cc4)cc3)c2C)c1
InChIInChI=1S/C29H28ClN3O3/c1-19-27(20(2)33(32-19)17-22-5-4-6-24(15-22)29(35)31-3)16-28(34)23-9-7-21(8-10-23)18-36-26-13-11-25(30)12-14-26/h4-15H,16-18H2,1-3H3,(H,31,35)
InChIKeyDQWMZYSXMIEPAX-UHFFFAOYSA-N
MW502.01 g/mol
LogP5.57
Rot. Bonds9

About 3-[[4-[2-[4-[(4-chlorophenoxy)methyl]phenyl]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide

3-[[4-[2-[4-[(4-chlorophenoxy)methyl]phenyl]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide (PubChem CID 161458389) has the molecular formula C29H28ClN3O3 and a molecular weight of 502.01 g/mol. Its IUPAC name is 3-[[4-[2-[4-[(4-chlorophenoxy)methyl]phenyl]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[2-[4-[(4-chlorophenoxy)methyl]phenyl]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide
PubChem CID161458389
Molecular FormulaC29H28ClN3O3
Molecular Weight502.01 g/mol
Exact Mass501.18
IUPAC Name3-[[4-[2-[4-[(4-chlorophenoxy)methyl]phenyl]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2nc(C)c(CC(=O)c3ccc(COc4ccc(Cl)cc4)cc3)c2C)c1
InChIInChI=1S/C29H28ClN3O3/c1-19-27(20(2)33(32-19)17-22-5-4-6-24(15-22)29(35)31-3)16-28(34)23-9-7-21(8-10-23)18-36-26-13-11-25(30)12-14-26/h4-15H,16-18H2,1-3H3,(H,31,35)
InChIKeyDQWMZYSXMIEPAX-UHFFFAOYSA-N
XLogP5.57
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.01
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[4-(phenoxymethyl)phenyl]ethanone
CID 159041371
1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one
CID 161029152
3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenylsulfanylmethyl)phenyl]ethyl]pyrazol-1-yl]methyl]-N-methylbenzamide
CID 161062532
4-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346665
4-[(4-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19337759
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19411816
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[(4-chlorophenoxy)methyl]benzamide
CID 19295429
3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19396109
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3-chlorophenoxy)methyl]benzamide
CID 19335847
3-[(4-ethoxyphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19409671
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19411916
4-[(3-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19408421

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-[(4-chlorophenoxy)methyl]phenyl]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[4-[2-[4-[(4-chlorophenoxy)methyl]phenyl]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide (CID 161458389) is 3-[[4-[2-[4-[(4-chlorophenoxy)methyl]phenyl]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[2-[4-[(4-chlorophenoxy)methyl]phenyl]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[2-[4-[(4-chlorophenoxy)methyl]phenyl]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide is CNC(=O)c1cccc(Cn2nc(C)c(CC(=O)c3ccc(COc4ccc(Cl)cc4)cc3)c2C)c1.
What is the InChIKey of 3-[[4-[2-[4-[(4-chlorophenoxy)methyl]phenyl]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide?
The InChIKey is DQWMZYSXMIEPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O3/c1-19-27(20(2)33(32-19)17-22-5-4-6-24(15-22)29(35)31-3)16-28(34)23-9-7-21(8-10-23)18-36-26-13-11-25(30)12-14-26/h4-15H,16-18H2,1-3H3,(H,31,35).
What are the key properties of 3-[[4-[2-[4-[(4-chlorophenoxy)methyl]phenyl]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide?
3-[[4-[2-[4-[(4-chlorophenoxy)methyl]phenyl]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide has a molecular weight of 502.01 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[4-[(4-chlorophenoxy)methyl]phenyl]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 161458389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).