2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)propanamide

C13H13BrF3N3O2 — CID 19532503

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)propanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1C(C)C(=O)NCc1ccco1
InChIInChI=1S/C13H13BrF3N3O2/c1-7-10(14)11(13(15,16)17)19-20(7)8(2)12(21)18-6-9-4-3-5-22-9/h3-5,8H,6H2,1-2H3,(H,18,21)
InChIKeyIQQLFFXYACKOOB-UHFFFAOYSA-N
MW380.16 g/mol
LogP3.44
Rot. Bonds4

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)propanamide

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 19532503) has the molecular formula C13H13BrF3N3O2 and a molecular weight of 380.16 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)propanamide
PubChem CID19532503
Molecular FormulaC13H13BrF3N3O2
Molecular Weight380.16 g/mol
Exact Mass379.01
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)propanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1C(C)C(=O)NCc1ccco1
InChIInChI=1S/C13H13BrF3N3O2/c1-7-10(14)11(13(15,16)17)19-20(7)8(2)12(21)18-6-9-4-3-5-22-9/h3-5,8H,6H2,1-2H3,(H,18,21)
InChIKeyIQQLFFXYACKOOB-UHFFFAOYSA-N
XLogP3.44
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.16
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)propanamide
CID 19532801
(2R)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide
CID 1259182
4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19532004
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide
CID 110278313
4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 19551876
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(2-ethylpyrazol-3-yl)ethyl]propanamide
CID 19532635
4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide
CID 19398172
4-bromo-N-(furan-2-ylmethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268242
N-(furan-2-ylmethyl)-2-(4-methylpyrazol-1-yl)propanamide
CID 19534412
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 19520030
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 7845406
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19532602

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)propanamide (CID 19532503) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)propanamide is Cc1c(Br)c(C(F)(F)F)nn1C(C)C(=O)NCc1ccco1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)propanamide?
The InChIKey is IQQLFFXYACKOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3O2/c1-7-10(14)11(13(15,16)17)19-20(7)8(2)12(21)18-6-9-4-3-5-22-9/h3-5,8H,6H2,1-2H3,(H,18,21).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)propanamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 380.16 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 19532503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).