3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N-(1,3-dioxolan-2-ylmethyl)-5-methylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(2-oxoethyl)pyrazole-1-carboxamide

C30H24Cl4F6N6O7 — CID 160743134

IUPAC3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N-(1,3-dioxolan-2-ylmethyl)-5-methylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(2-oxoethyl)pyrazole-1-carboxamide
SMILESCc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)nn1C(=O)NCC1OCCO1.Cc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)nn1C(=O)NCC=O
InChIInChI=1S/C16H14Cl2F3N3O4.C14H10Cl2F3N3O3/c1-8-4-12(23-24(8)15(25)22-7-13-26-2-3-27-13)28-14-10(17)5-9(6-11(14)18)16(19,20)21;1-7-4-11(21-22(7)13(24)20-2-3-23)25-12-9(15)5-8(6-10(12)16)14(17,18)19/h4-6,13H,2-3,7H2,1H3,(H,22,25);3-6H,2H2,1H3,(H,20,24)
InChIKeyRVVSNOIVQAOCIZ-UHFFFAOYSA-N
MW836.36 g/mol
LogP8.31
Rot. Bonds8

About 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N-(1,3-dioxolan-2-ylmethyl)-5-methylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(2-oxoethyl)pyrazole-1-carboxamide

3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N-(1,3-dioxolan-2-ylmethyl)-5-methylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(2-oxoethyl)pyrazole-1-carboxamide (PubChem CID 160743134) has the molecular formula C30H24Cl4F6N6O7 and a molecular weight of 836.36 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N-(1,3-dioxolan-2-ylmethyl)-5-methylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(2-oxoethyl)pyrazole-1-carboxamide.

Molecular Properties

Compound Name3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N-(1,3-dioxolan-2-ylmethyl)-5-methylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(2-oxoethyl)pyrazole-1-carboxamide
PubChem CID160743134
Molecular FormulaC30H24Cl4F6N6O7
Molecular Weight836.36 g/mol
Exact Mass834.04
IUPAC Name3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N-(1,3-dioxolan-2-ylmethyl)-5-methylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(2-oxoethyl)pyrazole-1-carboxamide
SMILESCc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)nn1C(=O)NCC1OCCO1.Cc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)nn1C(=O)NCC=O
InChIInChI=1S/C16H14Cl2F3N3O4.C14H10Cl2F3N3O3/c1-8-4-12(23-24(8)15(25)22-7-13-26-2-3-27-13)28-14-10(17)5-9(6-11(14)18)16(19,20)21;1-7-4-11(21-22(7)13(24)20-2-3-23)25-12-9(15)5-8(6-10(12)16)14(17,18)19/h4-6,13H,2-3,7H2,1H3,(H,22,25);3-6H,2H2,1H3,(H,20,24)
InChIKeyRVVSNOIVQAOCIZ-UHFFFAOYSA-N
XLogP8.31
TPSA147.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.36
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N-(1,3-dioxolan-2-ylmethyl)-5-methylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(2-oxoethyl)pyrazole-1-carboxamide with MolForge

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Related Compounds

N-tert-butyl-3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carboxamide
CID 91458696
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-1-carboxamide
CID 91337033
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-phenylmethoxypyrazole-1-carboxamide
CID 91298169
1-[(Z)-4-amino-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]but-2-en-2-yl]-3-(1,3-dioxolan-2-ylmethyl)urea
CID 162561944
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-1H-pyrazole;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carbonyl chloride;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methylpyrazole-1-carboxamide
CID 162115197
3-[2-chloro-4-(fluoromethyl)-6-nitrosophenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide
CID 89079817
3-[2-chloro-6-fluoro-4-(fluoromethyl)phenoxy]-N,5-dimethylpyrazole-1-carboxamide
CID 70898639
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N,5-diethylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-ethyl-1H-pyrazole;isocyanatoethane
CID 159338528
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-5-methyl-N-prop-2-enylpyrazole-1-carbothioamide
CID 91003267
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-4,5-dimethylpyrazole-1-carboxamide
CID 91573870
3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-N-ethyl-5-methylpyrazole-1-carboxamide;3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methyl-1H-pyrazole;isocyanatoethane
CID 158001995
isocyanatoethane;methyl 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-(ethylcarbamoyl)pyrazole-5-carboxylate;methyl 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1H-pyrazole-5-carboxylate
CID 159818365

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N-(1,3-dioxolan-2-ylmethyl)-5-methylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(2-oxoethyl)pyrazole-1-carboxamide?
The IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N-(1,3-dioxolan-2-ylmethyl)-5-methylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(2-oxoethyl)pyrazole-1-carboxamide (CID 160743134) is 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N-(1,3-dioxolan-2-ylmethyl)-5-methylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(2-oxoethyl)pyrazole-1-carboxamide.
What is the SMILES notation for 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N-(1,3-dioxolan-2-ylmethyl)-5-methylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(2-oxoethyl)pyrazole-1-carboxamide?
The canonical SMILES for 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N-(1,3-dioxolan-2-ylmethyl)-5-methylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(2-oxoethyl)pyrazole-1-carboxamide is Cc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)nn1C(=O)NCC1OCCO1.Cc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)nn1C(=O)NCC=O.
What is the InChIKey of 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N-(1,3-dioxolan-2-ylmethyl)-5-methylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(2-oxoethyl)pyrazole-1-carboxamide?
The InChIKey is RVVSNOIVQAOCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2F3N3O4.C14H10Cl2F3N3O3/c1-8-4-12(23-24(8)15(25)22-7-13-26-2-3-27-13)28-14-10(17)5-9(6-11(14)18)16(19,20)21;1-7-4-11(21-22(7)13(24)20-2-3-23)25-12-9(15)5-8(6-10(12)16)14(17,18)19/h4-6,13H,2-3,7H2,1H3,(H,22,25);3-6H,2H2,1H3,(H,20,24).
What are the key properties of 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N-(1,3-dioxolan-2-ylmethyl)-5-methylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(2-oxoethyl)pyrazole-1-carboxamide?
3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N-(1,3-dioxolan-2-ylmethyl)-5-methylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(2-oxoethyl)pyrazole-1-carboxamide has a molecular weight of 836.36 g/mol, XLogP of 8.31, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-N-(1,3-dioxolan-2-ylmethyl)-5-methylpyrazole-1-carboxamide;3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-5-methyl-N-(2-oxoethyl)pyrazole-1-carboxamide is sourced from PubChem (CID 160743134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).