3-[[4-[[4-[(2-methoxyphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide

C29H30N4O4 — CID 134328776

IUPAC3-[[4-[[4-[(2-methoxyphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccccc4OC)cc3)c2C)c1
InChIInChI=1S/C29H30N4O4/c1-19-27(20(2)33(32-19)17-22-8-7-9-24(16-22)28(34)30-3)31-29(35)23-14-12-21(13-15-23)18-37-26-11-6-5-10-25(26)36-4/h5-16H,17-18H2,1-4H3,(H,30,34)(H,31,35)
InChIKeyNLJPUKIXGOJMCS-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.75
Rot. Bonds9

About 3-[[4-[[4-[(2-methoxyphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide

3-[[4-[[4-[(2-methoxyphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide (PubChem CID 134328776) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 3-[[4-[[4-[(2-methoxyphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[[4-[(2-methoxyphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide
PubChem CID134328776
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name3-[[4-[[4-[(2-methoxyphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccccc4OC)cc3)c2C)c1
InChIInChI=1S/C29H30N4O4/c1-19-27(20(2)33(32-19)17-22-8-7-9-24(16-22)28(34)30-3)31-29(35)23-14-12-21(13-15-23)18-37-26-11-6-5-10-25(26)36-4/h5-16H,17-18H2,1-4H3,(H,30,34)(H,31,35)
InChIKeyNLJPUKIXGOJMCS-UHFFFAOYSA-N
XLogP4.75
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide
CID 145193964
4-[(2-chlorophenoxy)methyl]-N-[1-(3-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]benzamide
CID 999529
3-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide
CID 134328837
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,5-dimethylpyrazole-3-carboxamide
CID 122199209
2-[2-(3,4-Dimethoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]-N-(4-ethoxyphenyl)acetamide
CID 16028279
N-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]-3,4-diethoxybenzamide
CID 24818039
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-(4-methoxyphenyl)tetrahydropyran-4-yl]methyl]benzamide
CID 127033831
4-[[3,5-Dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide
CID 134328747
3-[[3,5-dimethyl-4-[[4-[(4-methylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide
CID 134328750
3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-propan-2-ylbenzamide
CID 134328753
3-[[3,5-dimethyl-4-[[4-[[4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide
CID 134328754
3-[[3,5-dimethyl-4-[[4-[[2-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide
CID 134328757

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[(2-methoxyphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[4-[[4-[(2-methoxyphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide (CID 134328776) is 3-[[4-[[4-[(2-methoxyphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[[4-[(2-methoxyphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[[4-[(2-methoxyphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide is CNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccccc4OC)cc3)c2C)c1.
What is the InChIKey of 3-[[4-[[4-[(2-methoxyphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide?
The InChIKey is NLJPUKIXGOJMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-19-27(20(2)33(32-19)17-22-8-7-9-24(16-22)28(34)30-3)31-29(35)23-14-12-21(13-15-23)18-37-26-11-6-5-10-25(26)36-4/h5-16H,17-18H2,1-4H3,(H,30,34)(H,31,35).
What are the key properties of 3-[[4-[[4-[(2-methoxyphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide?
3-[[4-[[4-[(2-methoxyphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide has a molecular weight of 498.58 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[(2-methoxyphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 134328776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).