methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-3-methylbenzoate

C20H15Cl2F3N4O4 — CID 71467413

IUPACmethyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C20H15Cl2F3N4O4/c1-10-6-11(21)7-12(19(31)32-2)16(10)27-18(30)14-8-15(33-9-20(23,24)25)28-29(14)17-13(22)4-3-5-26-17/h3-8H,9H2,1-2H3,(H,27,30)
InChIKeyWGKOQZJEEONUDA-UHFFFAOYSA-N
MW503.26 g/mol
LogP4.86
Rot. Bonds6

About methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-3-methylbenzoate

methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-3-methylbenzoate (PubChem CID 71467413) has the molecular formula C20H15Cl2F3N4O4 and a molecular weight of 503.26 g/mol. Its IUPAC name is methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-3-methylbenzoate
PubChem CID71467413
Molecular FormulaC20H15Cl2F3N4O4
Molecular Weight503.26 g/mol
Exact Mass502.04
IUPAC Namemethyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C20H15Cl2F3N4O4/c1-10-6-11(21)7-12(19(31)32-2)16(10)27-18(30)14-8-15(33-9-20(23,24)25)28-29(14)17-13(22)4-3-5-26-17/h3-8H,9H2,1-2H3,(H,27,30)
InChIKeyWGKOQZJEEONUDA-UHFFFAOYSA-N
XLogP4.86
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.26
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 11613439
N-[4-chloro-2-methyl-6-(2-methylpropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 71467304
N-(4-chloro-2-methyl-6-methylsulfinylphenyl)-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 139400973
N-[4-bromo-2-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 71812878
5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride
CID 118471380
N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 90356835
[2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-methylcarbamic acid
CID 122526089
N-[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 58899289
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[(1-cyclopropylcyclopropyl)carbamoyl]-6-methylphenyl]-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 11851760
5-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-N-[4-(trifluoromethyl)phenyl]pyrazole-3,5-dicarboxamide
CID 58057053
N-[2-bromo-4-chloro-6-[(2-methyl-3-oxo-1,2-oxazolidin-4-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 151467614
1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
CID 21113385

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-3-methylbenzoate?
The IUPAC name of methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-3-methylbenzoate (CID 71467413) is methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-3-methylbenzoate.
What is the SMILES notation for methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-3-methylbenzoate?
The canonical SMILES for methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-3-methylbenzoate is COC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-3-methylbenzoate?
The InChIKey is WGKOQZJEEONUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N4O4/c1-10-6-11(21)7-12(19(31)32-2)16(10)27-18(30)14-8-15(33-9-20(23,24)25)28-29(14)17-13(22)4-3-5-26-17/h3-8H,9H2,1-2H3,(H,27,30).
What are the key properties of methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-3-methylbenzoate?
methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-3-methylbenzoate has a molecular weight of 503.26 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-3-methylbenzoate is sourced from PubChem (CID 71467413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).