N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide

C17H15BrF3N5O2 — CID 19282910

IUPACN-[2-(4-bromopyrazol-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
SMILESO=C(NCCn1cc(Br)cn1)c1ccn(COc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H15BrF3N5O2/c18-13-9-23-25(10-13)7-5-22-16(27)15-4-6-26(24-15)11-28-14-3-1-2-12(8-14)17(19,20)21/h1-4,6,8-10H,5,7,11H2,(H,22,27)
InChIKeyHXEFIMZZXPKQEA-UHFFFAOYSA-N
MW458.24 g/mol
LogP3.33
Rot. Bonds7

About N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide

N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide (PubChem CID 19282910) has the molecular formula C17H15BrF3N5O2 and a molecular weight of 458.24 g/mol. Its IUPAC name is N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromopyrazol-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
PubChem CID19282910
Molecular FormulaC17H15BrF3N5O2
Molecular Weight458.24 g/mol
Exact Mass457.04
IUPAC NameN-[2-(4-bromopyrazol-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
SMILESO=C(NCCn1cc(Br)cn1)c1ccn(COc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H15BrF3N5O2/c18-13-9-23-25(10-13)7-5-22-16(27)15-4-6-26(24-15)11-28-14-3-1-2-12(8-14)17(19,20)21/h1-4,6,8-10H,5,7,11H2,(H,22,27)
InChIKeyHXEFIMZZXPKQEA-UHFFFAOYSA-N
XLogP3.33
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.24
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4-methylpyrazol-1-yl)propyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19328136
N-(3-methoxypropyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265646
N-(2-methylpropyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265450
N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19282919
N-[(1,5-dimethylpyrazol-3-yl)methyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19329042
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19278371
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265454
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19282878
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19278361
N-morpholin-4-yl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 4867226
N-(2,3-dimethylphenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265372
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19285184

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide (CID 19282910) is N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide is O=C(NCCn1cc(Br)cn1)c1ccn(COc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
The InChIKey is HXEFIMZZXPKQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF3N5O2/c18-13-9-23-25(10-13)7-5-22-16(27)15-4-6-26(24-15)11-28-14-3-1-2-12(8-14)17(19,20)21/h1-4,6,8-10H,5,7,11H2,(H,22,27).
What are the key properties of N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide has a molecular weight of 458.24 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19282910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).