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

C20H15Cl2F3N4O3 — CID 70815699

IUPACmethyl 2-chloro-4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N(C)c2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C20H15Cl2F3N4O3/c1-28(19(31)26-12-6-7-14(15(22)9-12)18(30)32-2)17-10-16(20(23,24)25)27-29(17)13-5-3-4-11(21)8-13/h3-10H,1-2H3,(H,26,31)
InChIKeyBRGTUWRGCSMHIM-UHFFFAOYSA-N
MW487.27 g/mol
LogP5.65
Rot. Bonds4

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

methyl 2-chloro-4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]benzoate (PubChem CID 70815699) has the molecular formula C20H15Cl2F3N4O3 and a molecular weight of 487.27 g/mol. Its IUPAC name is methyl 2-chloro-4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]benzoate
PubChem CID70815699
Molecular FormulaC20H15Cl2F3N4O3
Molecular Weight487.27 g/mol
Exact Mass486.05
IUPAC Namemethyl 2-chloro-4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N(C)c2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C20H15Cl2F3N4O3/c1-28(19(31)26-12-6-7-14(15(22)9-12)18(30)32-2)17-10-16(20(23,24)25)27-29(17)13-5-3-4-11(21)8-13/h3-10H,1-2H3,(H,26,31)
InChIKeyBRGTUWRGCSMHIM-UHFFFAOYSA-N
XLogP5.65
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.27
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-chloro-4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]benzoate with MolForge

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Related Compounds

Ethyl 4-[[2-[1-(3-fluorophenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetyl]amino]benzoate
CID 16026381
Methyl 2-[[2-[1-(3-chloro-2-methylphenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetyl]amino]benzoate
CID 16026253
methyl 4-[3-amino-5-(2,6-dichlorophenyl)-6-oxo-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-2-yl]benzoate
CID 168279808
ethyl 4-({[1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl]carbamoyl}amino)benzoate
CID 2209358
Ethyl 4-[5-[(4-chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 58011134
Methyl 4-[5-amino-4-(3,5-dichlorophenyl)-3-trifluoromethylpyrazol-1-yl]-2-methyl-benzoate
CID 58381616
methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate
CID 58810197
4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate
CID 58810245
methyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoate
CID 58810358
2,2-dimethylpropanoyloxymethyl 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-methylamino]benzoate
CID 58810398
ethyl 4-[butyl-[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate
CID 58810435
Ethyl 4-[3-tert-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate
CID 58851537

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]benzoate (CID 70815699) is methyl 2-chloro-4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N(C)c2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]benzoate?
The InChIKey is BRGTUWRGCSMHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N4O3/c1-28(19(31)26-12-6-7-14(15(22)9-12)18(30)32-2)17-10-16(20(23,24)25)27-29(17)13-5-3-4-11(21)8-13/h3-10H,1-2H3,(H,26,31).
What are the key properties of methyl 2-chloro-4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]benzoate?
methyl 2-chloro-4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]benzoate has a molecular weight of 487.27 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]benzoate is sourced from PubChem (CID 70815699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).