3-(4-bromopyrazol-1-yl)-2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide

C14H9BrF7N3O — CID 19564680

IUPAC3-(4-bromopyrazol-1-yl)-2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
SMILESCC(Cn1cc(Br)cn1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C14H9BrF7N3O/c1-5(3-25-4-6(15)2-23-25)13(26)24-12-10(18)8(16)7(14(20,21)22)9(17)11(12)19/h2,4-5H,3H2,1H3,(H,24,26)
InChIKeyZTJFHBYOKZUNCS-UHFFFAOYSA-N
MW448.14 g/mol
LogP4.50
Rot. Bonds4

About 3-(4-bromopyrazol-1-yl)-2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide

3-(4-bromopyrazol-1-yl)-2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide (PubChem CID 19564680) has the molecular formula C14H9BrF7N3O and a molecular weight of 448.14 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
PubChem CID19564680
Molecular FormulaC14H9BrF7N3O
Molecular Weight448.14 g/mol
Exact Mass446.98
IUPAC Name3-(4-bromopyrazol-1-yl)-2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
SMILESCC(Cn1cc(Br)cn1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C14H9BrF7N3O/c1-5(3-25-4-6(15)2-23-25)13(26)24-12-10(18)8(16)7(14(20,21)22)9(17)11(12)19/h2,4-5H,3H2,1H3,(H,24,26)
InChIKeyZTJFHBYOKZUNCS-UHFFFAOYSA-N
XLogP4.50
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.14
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide
CID 132214685
3-(1H-pyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16026408
N-(3-fluoro-4-methylphenyl)-3-(1-methylpyrazol-4-yl)propanamide
CID 35534271
3-(3-methyl-1H-pyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 45106812
3-(1-methylpyrazol-4-yl)-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide
CID 72009952
N-[[4-[ethyl(methyl)amino]-3-fluorophenyl]methyl]-3-(4-methylpyrazol-1-yl)propanamide
CID 72018992
(2E)-3-(1-ethyl-1H-pyrazol-4-yl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 844779
N-[4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 17535182
N-(4-fluoro-2-methylphenyl)-3-(1H-pyrazol-1-yl)butanamide
CID 46339549
1-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 4197823
4-bromo-1-methyl-N-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 4575216
N-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 4770129

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)-2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide (CID 19564680) is 3-(4-bromopyrazol-1-yl)-2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide is CC(Cn1cc(Br)cn1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is ZTJFHBYOKZUNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF7N3O/c1-5(3-25-4-6(15)2-23-25)13(26)24-12-10(18)8(16)7(14(20,21)22)9(17)11(12)19/h2,4-5H,3H2,1H3,(H,24,26).
What are the key properties of 3-(4-bromopyrazol-1-yl)-2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
3-(4-bromopyrazol-1-yl)-2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 448.14 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-2-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 19564680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).