methyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate

C28H25F2N3O4 — CID 167297298

IUPACmethyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)NC(=O)c2c(C(F)F)nn(C)c2Oc2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C28H25F2N3O4/c1-17(18-12-14-20(15-13-18)28(35)36-3)31-26(34)23-24(25(29)30)32-33(2)27(23)37-22-11-7-10-21(16-22)19-8-5-4-6-9-19/h4-17,25H,1-3H3,(H,31,34)
InChIKeyZSVZREXOTLTRGA-UHFFFAOYSA-N
MW505.52 g/mol
LogP6.09
Rot. Bonds8

About methyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate

methyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate (PubChem CID 167297298) has the molecular formula C28H25F2N3O4 and a molecular weight of 505.52 g/mol. Its IUPAC name is methyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate
PubChem CID167297298
Molecular FormulaC28H25F2N3O4
Molecular Weight505.52 g/mol
Exact Mass505.18
IUPAC Namemethyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)NC(=O)c2c(C(F)F)nn(C)c2Oc2cccc(-c3ccccc3)c2)cc1
InChIInChI=1S/C28H25F2N3O4/c1-17(18-12-14-20(15-13-18)28(35)36-3)31-26(34)23-24(25(29)30)32-33(2)27(23)37-22-11-7-10-21(16-22)19-8-5-4-6-9-19/h4-17,25H,1-3H3,(H,31,34)
InChIKeyZSVZREXOTLTRGA-UHFFFAOYSA-N
XLogP6.09
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-[[5-(3-acetylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297342
methyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156845980
methyl 4-[(1S)-1-[[5-[4-(1,1-difluoroethyl)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156846002
methyl 4-[(1S)-1-[[5-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156845991
3-(difluoromethyl)-5-[3-(1-fluoroethyl)phenoxy]-N-[(1S)-1-(4-formylphenyl)ethyl]-1-methylpyrazole-4-carboxamide
CID 167297303
4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 162565796
4-[(1S)-1-[[3-(difluoromethyl)-1-methyl-5-(3,4,5-trifluorophenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 166593268
4-[1-[[3-(difluoromethyl)-5-(3-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 175208922
4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297361
4-[amino-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]methyl]benzoic acid
CID 123843460
4-[1-[[5-(3-ethylphenoxy)-1,3-dimethylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175201609
4-[1-[[5-(3-acetyl-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 175213545

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate (CID 167297298) is methyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc(C(C)NC(=O)c2c(C(F)F)nn(C)c2Oc2cccc(-c3ccccc3)c2)cc1.
What is the InChIKey of methyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate?
The InChIKey is ZSVZREXOTLTRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O4/c1-17(18-12-14-20(15-13-18)28(35)36-3)31-26(34)23-24(25(29)30)32-33(2)27(23)37-22-11-7-10-21(16-22)19-8-5-4-6-9-19/h4-17,25H,1-3H3,(H,31,34).
What are the key properties of methyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate?
methyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate has a molecular weight of 505.52 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 167297298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).