2-(4-bromo-3-fluoropyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide

C15H11BrF4N4O — CID 146513801

IUPAC2-(4-bromo-3-fluoropyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)n1cc(Br)c(F)n1
InChIInChI=1S/C15H11BrF4N4O/c1-14(2,24-7-11(16)12(17)23-24)13(25)22-9-4-3-8(6-21)10(5-9)15(18,19)20/h3-5,7H,1-2H3,(H,22,25)
InChIKeyUUTJUMZOZZWQSK-UHFFFAOYSA-N
MW419.18 g/mol
LogP4.05
Rot. Bonds3

About 2-(4-bromo-3-fluoropyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide

2-(4-bromo-3-fluoropyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide (PubChem CID 146513801) has the molecular formula C15H11BrF4N4O and a molecular weight of 419.18 g/mol. Its IUPAC name is 2-(4-bromo-3-fluoropyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-bromo-3-fluoropyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
PubChem CID146513801
Molecular FormulaC15H11BrF4N4O
Molecular Weight419.18 g/mol
Exact Mass418.01
IUPAC Name2-(4-bromo-3-fluoropyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)n1cc(Br)c(F)n1
InChIInChI=1S/C15H11BrF4N4O/c1-14(2,24-7-11(16)12(17)23-24)13(25)22-9-4-3-8(6-21)10(5-9)15(18,19)20/h3-5,7H,1-2H3,(H,22,25)
InChIKeyUUTJUMZOZZWQSK-UHFFFAOYSA-N
XLogP4.05
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.18
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(3,4-difluoropyrazol-1-yl)-2-methylpropanamide
CID 146513802
1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]-N-methylpyrazole-4-carboxamide
CID 146513816
3-(4-bromopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 137405489
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 139824599
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
CID 42604835
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylbutanamide
CID 161225525
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[7-(trifluoromethyl)indazol-2-yl]propanamide
CID 126537651
methyl 4-[[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]amino]-2-fluorobenzoate
CID 155928663
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 169069663

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluoropyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?
The IUPAC name of 2-(4-bromo-3-fluoropyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide (CID 146513801) is 2-(4-bromo-3-fluoropyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-bromo-3-fluoropyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?
The canonical SMILES for 2-(4-bromo-3-fluoropyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide is CC(C)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)n1cc(Br)c(F)n1.
What is the InChIKey of 2-(4-bromo-3-fluoropyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?
The InChIKey is UUTJUMZOZZWQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF4N4O/c1-14(2,24-7-11(16)12(17)23-24)13(25)22-9-4-3-8(6-21)10(5-9)15(18,19)20/h3-5,7H,1-2H3,(H,22,25).
What are the key properties of 2-(4-bromo-3-fluoropyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?
2-(4-bromo-3-fluoropyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide has a molecular weight of 419.18 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluoropyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 146513801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).