N-(1,3-benzodioxol-5-yl)-3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide

C21H18F3N3O4 — CID 142428953

IUPACN-(1,3-benzodioxol-5-yl)-3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
SMILESCCOc1cc(C(F)(F)F)nn1-c1cccc(C(=O)N(C)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H18F3N3O4/c1-3-29-19-11-18(21(22,23)24)25-27(19)15-6-4-5-13(9-15)20(28)26(2)14-7-8-16-17(10-14)31-12-30-16/h4-11H,3,12H2,1-2H3
InChIKeyOTDUQNMRKNXUDQ-UHFFFAOYSA-N
MW433.39 g/mol
LogP4.30
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide

N-(1,3-benzodioxol-5-yl)-3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide (PubChem CID 142428953) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
PubChem CID142428953
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
SMILESCCOc1cc(C(F)(F)F)nn1-c1cccc(C(=O)N(C)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H18F3N3O4/c1-3-29-19-11-18(21(22,23)24)25-27(19)15-6-4-5-13(9-15)20(28)26(2)14-7-8-16-17(10-14)31-12-30-16/h4-11H,3,12H2,1-2H3
InChIKeyOTDUQNMRKNXUDQ-UHFFFAOYSA-N
XLogP4.30
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 142428926
methyl 3-[[1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)-methylcarbamoyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]oxymethyl]bicyclo[1.1.1]pentane-1-carboxylate
CID 135330935
ethyl 4-[[2-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate
CID 142429144
N-(1,3-benzodioxol-5-yl)-3-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide
CID 135330908
N-(1,3-benzodioxol-5-yl)-N-methyl-3-[5-methyl-6-oxo-3-(trifluoromethyl)-4,7-dihydropyrazolo[4,3-c]pyridin-1-yl]benzamide
CID 155051086
N-(1,3-benzodioxol-5-yl)-N-methyl-3-[5-(methylaminomethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]benzamide
CID 155061587
1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 135330853
1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-chloro-5-methylpyrazole-3-carboxylic acid
CID 142429076
N-(1,3-benzodioxol-5-yl)-3-[5-(2-methoxyethylsulfonyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-N-methylbenzamide
CID 142428758
5-ethoxy-1-phenyl-3-(trifluoromethyl)pyrazole
CID 121014903
N-(1,3-benzodioxol-5-yl)-N-methyl-4-(trifluoromethyl)benzamide
CID 110752701
methyl 4-[[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-yl]sulfonyl]benzoate
CID 153306406

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide (CID 142428953) is N-(1,3-benzodioxol-5-yl)-3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide is CCOc1cc(C(F)(F)F)nn1-c1cccc(C(=O)N(C)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide?
The InChIKey is OTDUQNMRKNXUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c1-3-29-19-11-18(21(22,23)24)25-27(19)15-6-4-5-13(9-15)20(28)26(2)14-7-8-16-17(10-14)31-12-30-16/h4-11H,3,12H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide?
N-(1,3-benzodioxol-5-yl)-3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide has a molecular weight of 433.39 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]-N-methylbenzamide is sourced from PubChem (CID 142428953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).