3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C16H15BrF3N3O3 — CID 19550163

IUPAC3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H15BrF3N3O3/c1-9-14(17)15(16(18,19)20)22-23(9)5-4-13(24)21-10-2-3-11-12(8-10)26-7-6-25-11/h2-3,8H,4-7H2,1H3,(H,21,24)
InChIKeyLRFWKSHDDXTGSP-UHFFFAOYSA-N
MW434.21 g/mol
LogP3.77
Rot. Bonds4

About 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 19550163) has the molecular formula C16H15BrF3N3O3 and a molecular weight of 434.21 g/mol. Its IUPAC name is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID19550163
Molecular FormulaC16H15BrF3N3O3
Molecular Weight434.21 g/mol
Exact Mass433.02
IUPAC Name3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H15BrF3N3O3/c1-9-14(17)15(16(18,19)20)22-23(9)5-4-13(24)21-10-2-3-11-12(8-10)26-7-6-25-11/h2-3,8H,4-7H2,1H3,(H,21,24)
InChIKeyLRFWKSHDDXTGSP-UHFFFAOYSA-N
XLogP3.77
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.21
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-nitrophenyl)propanamide
CID 19550125
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568021
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
CID 19527325
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(diethylamino)phenyl]acetamide
CID 19523000
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19293172
N-(4-acetamidophenyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19554099
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)propanamide
CID 704893
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530768
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(difluoromethoxy)-4-fluorophenyl]propanamide
CID 19551939
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylpiperidin-4-yl)propanamide
CID 110863362
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
CID 35322727

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 19550163) is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is Cc1c(Br)c(C(F)(F)F)nn1CCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is LRFWKSHDDXTGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N3O3/c1-9-14(17)15(16(18,19)20)22-23(9)5-4-13(24)21-10-2-3-11-12(8-10)26-7-6-25-11/h2-3,8H,4-7H2,1H3,(H,21,24).
What are the key properties of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 434.21 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 19550163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).