2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide

C13H14BrF3N6O — CID 119056100

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
SMILESCc1nn(CC(=O)N/N=C/c2ccn(CC(F)(F)F)n2)c(C)c1Br
InChIInChI=1S/C13H14BrF3N6O/c1-8-12(14)9(2)23(20-8)6-11(24)19-18-5-10-3-4-22(21-10)7-13(15,16)17/h3-5H,6-7H2,1-2H3,(H,19,24)/b18-5+
InChIKeyNACLMAUTVNVNIG-BLLMUTORSA-N
MW407.19 g/mol
LogP2.17
Rot. Bonds5

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide (PubChem CID 119056100) has the molecular formula C13H14BrF3N6O and a molecular weight of 407.19 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
PubChem CID119056100
Molecular FormulaC13H14BrF3N6O
Molecular Weight407.19 g/mol
Exact Mass406.04
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
SMILESCc1nn(CC(=O)N/N=C/c2ccn(CC(F)(F)F)n2)c(C)c1Br
InChIInChI=1S/C13H14BrF3N6O/c1-8-12(14)9(2)23(20-8)6-11(24)19-18-5-10-3-4-22(21-10)7-13(15,16)17/h3-5H,6-7H2,1-2H3,(H,19,24)/b18-5+
InChIKeyNACLMAUTVNVNIG-BLLMUTORSA-N
XLogP2.17
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.19
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
CID 119056109
2-(5-methylpyrazol-1-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
CID 171131122
4-bromo-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide
CID 119056089
2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]furan-3-carboxamide
CID 91969539
2-(2-methyl-4-nitroimidazol-1-yl)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
CID 124854955
4-chloro-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide
CID 119056066
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 6890412
(2R)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]propanamide
CID 124877745
2-(4-methyl-2-nitrophenoxy)-N-[(Z)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide
CID 124855029
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
CID 5153048
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19661509
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 19659924

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide (CID 119056100) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide is Cc1nn(CC(=O)N/N=C/c2ccn(CC(F)(F)F)n2)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide?
The InChIKey is NACLMAUTVNVNIG-BLLMUTORSA-N. The full InChI is InChI=1S/C13H14BrF3N6O/c1-8-12(14)9(2)23(20-8)6-11(24)19-18-5-10-3-4-22(21-10)7-13(15,16)17/h3-5H,6-7H2,1-2H3,(H,19,24)/b18-5+.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide has a molecular weight of 407.19 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 119056100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).