methyl 5-chloro-2-[[4-iodo-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate

C19H14ClF3IN3O2 — CID 59286306

IUPACmethyl 5-chloro-2-[[4-iodo-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1Nc1c(I)c(C(F)(F)F)nn1-c1ccccc1C
InChIInChI=1S/C19H14ClF3IN3O2/c1-10-5-3-4-6-14(10)27-17(15(24)16(26-27)19(21,22)23)25-13-8-7-11(20)9-12(13)18(28)29-2/h3-9,25H,1-2H3
InChIKeyQDLBOZCUSPDNKB-UHFFFAOYSA-N
MW535.69 g/mol
LogP5.99
Rot. Bonds4

About methyl 5-chloro-2-[[4-iodo-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate

methyl 5-chloro-2-[[4-iodo-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate (PubChem CID 59286306) has the molecular formula C19H14ClF3IN3O2 and a molecular weight of 535.69 g/mol. Its IUPAC name is methyl 5-chloro-2-[[4-iodo-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[[4-iodo-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate
PubChem CID59286306
Molecular FormulaC19H14ClF3IN3O2
Molecular Weight535.69 g/mol
Exact Mass534.98
IUPAC Namemethyl 5-chloro-2-[[4-iodo-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1Nc1c(I)c(C(F)(F)F)nn1-c1ccccc1C
InChIInChI=1S/C19H14ClF3IN3O2/c1-10-5-3-4-6-14(10)27-17(15(24)16(26-27)19(21,22)23)25-13-8-7-11(20)9-12(13)18(28)29-2/h3-9,25H,1-2H3
InChIKeyQDLBOZCUSPDNKB-UHFFFAOYSA-N
XLogP5.99
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-((1-(3-Chlorophenyl)-3-methyl-1H-pyrazol-5-yl)amino)benzoic acid
CID 2727740
2-[[2-(2,6-Dichlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid
CID 2727741
Methyl 2-[[2-(2,5-dimethylphenyl)-4,5-dimethylpyrazol-3-yl]amino]benzoate
CID 163663116
2-[[3-(1,1,2,2,3,3,3-Heptafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid
CID 101342302
2-[[3-(3-Chloro-1,1,2,2,3,3-hexafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid
CID 101342304
4-Chloro-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid
CID 101342305
Ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 58011134
methyl 2-{[3-tert-butyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]amino}-4-fluorobenzoate
CID 58958586
Methyl-2-{[1-(2,5-difluorophenyl)-3-methyl-1H-pyrazol-5-yl]amino}benzoate
CID 59286208
Methyl-2-{[4-bromo-1-(2-fluoro-6-methylphenyl)-3-methyl-1H-pyrazol-5-yl]amino}benzoate
CID 59286212
Methyl-2-({4-bromo-3-methyl-1-[2-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}amino)benzoate
CID 59286236
Methyl-2-{[1-(3-fluoro-2-methylphenyl)-3-methyl-1H-pyrazol-5-yl]amino}benzoate
CID 59286238

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[[4-iodo-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate?
The IUPAC name of methyl 5-chloro-2-[[4-iodo-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate (CID 59286306) is methyl 5-chloro-2-[[4-iodo-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[[4-iodo-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate?
The canonical SMILES for methyl 5-chloro-2-[[4-iodo-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate is COC(=O)c1cc(Cl)ccc1Nc1c(I)c(C(F)(F)F)nn1-c1ccccc1C.
What is the InChIKey of methyl 5-chloro-2-[[4-iodo-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate?
The InChIKey is QDLBOZCUSPDNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3IN3O2/c1-10-5-3-4-6-14(10)27-17(15(24)16(26-27)19(21,22)23)25-13-8-7-11(20)9-12(13)18(28)29-2/h3-9,25H,1-2H3.
What are the key properties of methyl 5-chloro-2-[[4-iodo-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate?
methyl 5-chloro-2-[[4-iodo-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate has a molecular weight of 535.69 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[[4-iodo-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate is sourced from PubChem (CID 59286306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).