[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2-acetyloxyacetate

C23H21Cl2N5O6 — CID 50905434

IUPAC[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2-acetyloxyacetate
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(COC(=O)COC(C)=O)nn1-c1ncccc1Cl
InChIInChI=1S/C23H21Cl2N5O6/c1-12-7-14(24)8-16(22(33)26-3)20(12)28-23(34)18-9-15(10-36-19(32)11-35-13(2)31)29-30(18)21-17(25)5-4-6-27-21/h4-9H,10-11H2,1-3H3,(H,26,33)(H,28,34)
InChIKeyWFMKZAFNVZDWDB-UHFFFAOYSA-N
MW534.36 g/mol
LogP3.10
Rot. Bonds8

About [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2-acetyloxyacetate

[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2-acetyloxyacetate (PubChem CID 50905434) has the molecular formula C23H21Cl2N5O6 and a molecular weight of 534.36 g/mol. Its IUPAC name is [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2-acetyloxyacetate.

Molecular Properties

Compound Name[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2-acetyloxyacetate
PubChem CID50905434
Molecular FormulaC23H21Cl2N5O6
Molecular Weight534.36 g/mol
Exact Mass533.09
IUPAC Name[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2-acetyloxyacetate
SMILESCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(COC(=O)COC(C)=O)nn1-c1ncccc1Cl
InChIInChI=1S/C23H21Cl2N5O6/c1-12-7-14(24)8-16(22(33)26-3)20(12)28-23(34)18-9-15(10-36-19(32)11-35-13(2)31)29-30(18)21-17(25)5-4-6-27-21/h4-9H,10-11H2,1-3H3,(H,26,33)(H,28,34)
InChIKeyWFMKZAFNVZDWDB-UHFFFAOYSA-N
XLogP3.10
TPSA141.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.36
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-Desbromo-3-chloro-Chlorantraniliprole
CID 11647840
3-chloro-N-[4-chloro-2-methyl-6-[[(1-methylethyl)amino]-carbonyl]phenyl]-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxamide
CID 23154316
N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-methoxypyrazole-5-carboxamide
CID 44443746
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-methoxypyrazole-5-carboxamide
CID 44443747
N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-fluoropyrazole-5-carboxamide
CID 44451108
[1-(3-Chloro-2-pyridinyl)-5-[[2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate
CID 50905205
[1-(3-Chloro-2-pyridinyl)-5-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]pyrazol-3-yl]methyl acetate
CID 50905206
[1-(3-Chloro-2-pyridinyl)-5-[[2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl]methyl acetate
CID 50905207
[5-[[4-Chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl methanesulfonate
CID 50905208
[5-[[4-Chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-methylbenzenesulfonate
CID 50905209
[5-[[4-Chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2,2,2-trifluoroacetate
CID 50905432
[5-[[4-Chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 4-chlorobutanoate
CID 50905433

Frequently Asked Questions

What is the IUPAC name of [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2-acetyloxyacetate?
The IUPAC name of [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2-acetyloxyacetate (CID 50905434) is [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2-acetyloxyacetate.
What is the SMILES notation for [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2-acetyloxyacetate?
The canonical SMILES for [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2-acetyloxyacetate is CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(COC(=O)COC(C)=O)nn1-c1ncccc1Cl.
What is the InChIKey of [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2-acetyloxyacetate?
The InChIKey is WFMKZAFNVZDWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O6/c1-12-7-14(24)8-16(22(33)26-3)20(12)28-23(34)18-9-15(10-36-19(32)11-35-13(2)31)29-30(18)21-17(25)5-4-6-27-21/h4-9H,10-11H2,1-3H3,(H,26,33)(H,28,34).
What are the key properties of [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2-acetyloxyacetate?
[5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2-acetyloxyacetate has a molecular weight of 534.36 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]methyl 2-acetyloxyacetate is sourced from PubChem (CID 50905434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).