methyl 2-[[4-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate

C29H28ClN3O4 — CID 19406772

IUPACmethyl 2-[[4-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2ccc(COc3ccc(Cl)c(C)c3)cc2)c1C
InChIInChI=1S/C29H28ClN3O4/c1-18-15-24(13-14-26(18)30)37-17-21-9-11-22(12-10-21)28(34)31-27-19(2)32-33(20(27)3)16-23-7-5-6-8-25(23)29(35)36-4/h5-15H,16-17H2,1-4H3,(H,31,34)
InChIKeyOVFXZVIAOMLLNH-UHFFFAOYSA-N
MW518.01 g/mol
LogP6.13
Rot. Bonds8

About methyl 2-[[4-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate

methyl 2-[[4-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate (PubChem CID 19406772) has the molecular formula C29H28ClN3O4 and a molecular weight of 518.01 g/mol. Its IUPAC name is methyl 2-[[4-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
PubChem CID19406772
Molecular FormulaC29H28ClN3O4
Molecular Weight518.01 g/mol
Exact Mass517.18
IUPAC Namemethyl 2-[[4-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2ccc(COc3ccc(Cl)c(C)c3)cc2)c1C
InChIInChI=1S/C29H28ClN3O4/c1-18-15-24(13-14-26(18)30)37-17-21-9-11-22(12-10-21)28(34)31-27-19(2)32-33(20(27)3)16-23-7-5-6-8-25(23)29(35)36-4/h5-15H,16-17H2,1-4H3,(H,31,34)
InChIKeyOVFXZVIAOMLLNH-UHFFFAOYSA-N
XLogP6.13
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.01
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19407916
methyl 2-[[4-[(4-ethoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406622
methyl 2-[[4-[[4-[(2-chloro-4-nitrophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406765
methyl 2-[[4-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406782
4-[(2-chloro-5-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19407907
methyl 2-[[4-[(3,4-dimethylbenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406804
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19407906
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19335565
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338021
4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411936
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3-chlorophenoxy)methyl]benzamide
CID 19335847
methyl 2-[[4-[(3-methoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406621

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate (CID 19406772) is methyl 2-[[4-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1nc(C)c(NC(=O)c2ccc(COc3ccc(Cl)c(C)c3)cc2)c1C.
What is the InChIKey of methyl 2-[[4-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The InChIKey is OVFXZVIAOMLLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O4/c1-18-15-24(13-14-26(18)30)37-17-21-9-11-22(12-10-21)28(34)31-27-19(2)32-33(20(27)3)16-23-7-5-6-8-25(23)29(35)36-4/h5-15H,16-17H2,1-4H3,(H,31,34).
What are the key properties of methyl 2-[[4-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
methyl 2-[[4-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate has a molecular weight of 518.01 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19406772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).