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

C19H13Cl2F3N4O3 — CID 118471623

IUPACmethyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C19H13Cl2F3N4O3/c1-9-6-10(20)7-11(18(30)31-2)15(9)26-17(29)13-8-14(19(22,23)24)27-28(13)16-12(21)4-3-5-25-16/h3-8H,1-2H3,(H,26,29)
InChIKeyYNPJERDSCFPFMG-UHFFFAOYSA-N
MW473.24 g/mol
LogP4.94
Rot. Bonds4

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

methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoate (PubChem CID 118471623) has the molecular formula C19H13Cl2F3N4O3 and a molecular weight of 473.24 g/mol. Its IUPAC name is methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoate
PubChem CID118471623
Molecular FormulaC19H13Cl2F3N4O3
Molecular Weight473.24 g/mol
Exact Mass472.03
IUPAC Namemethyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C19H13Cl2F3N4O3/c1-9-6-10(20)7-11(18(30)31-2)15(9)26-17(29)13-8-14(19(22,23)24)27-28(13)16-12(21)4-3-5-25-16/h3-8H,1-2H3,(H,26,29)
InChIKeyYNPJERDSCFPFMG-UHFFFAOYSA-N
XLogP4.94
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.24
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoate?
The IUPAC name of methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoate (CID 118471623) is methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoate.
What is the SMILES notation for methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoate?
The canonical SMILES for methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoate is COC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoate?
The InChIKey is YNPJERDSCFPFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N4O3/c1-9-6-10(20)7-11(18(30)31-2)15(9)26-17(29)13-8-14(19(22,23)24)27-28(13)16-12(21)4-3-5-25-16/h3-8H,1-2H3,(H,26,29).
What are the key properties of methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoate?
methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoate has a molecular weight of 473.24 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoate is sourced from PubChem (CID 118471623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).