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

C13H14BrF3N6O3 — CID 19281774

IUPAC3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CCC(=O)NCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H14BrF3N6O3/c1-8-11(14)12(13(15,16)17)20-22(8)4-2-10(24)18-3-5-21-7-9(6-19-21)23(25)26/h6-7H,2-5H2,1H3,(H,18,24)
InChIKeyMIEBLQRQNHJCAJ-UHFFFAOYSA-N
MW439.19 g/mol
LogP2.28
Rot. Bonds7

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

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide (PubChem CID 19281774) has the molecular formula C13H14BrF3N6O3 and a molecular weight of 439.19 g/mol. Its IUPAC name is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
PubChem CID19281774
Molecular FormulaC13H14BrF3N6O3
Molecular Weight439.19 g/mol
Exact Mass438.03
IUPAC Name3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CCC(=O)NCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H14BrF3N6O3/c1-8-11(14)12(13(15,16)17)20-22(8)4-2-10(24)18-3-5-21-7-9(6-19-21)23(25)26/h6-7H,2-5H2,1H3,(H,18,24)
InChIKeyMIEBLQRQNHJCAJ-UHFFFAOYSA-N
XLogP2.28
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.19
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
CID 19281768
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-nitrophenyl)propanamide
CID 19550125
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chloropyrazol-1-yl)ethyl]propanamide
CID 19283470
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516064
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]propanamide
CID 19550194
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propanamide
CID 19550281
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]propanamide
CID 19322836
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]propanamide
CID 19328107
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
CID 19281771
4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-methylpyrazole-5-carboxamide
CID 19412305
N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide
CID 22208652
methyl 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19551888

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide?
The IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide (CID 19281774) is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide?
The canonical SMILES for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide is Cc1c(Br)c(C(F)(F)F)nn1CCC(=O)NCCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide?
The InChIKey is MIEBLQRQNHJCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N6O3/c1-8-11(14)12(13(15,16)17)20-22(8)4-2-10(24)18-3-5-21-7-9(6-19-21)23(25)26/h6-7H,2-5H2,1H3,(H,18,24).
What are the key properties of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide?
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide has a molecular weight of 439.19 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide is sourced from PubChem (CID 19281774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).