2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methylpiperazin-1-yl)acetamide

C12H17BrF3N5O — CID 4771009

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methylpiperazin-1-yl)acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)NN1CCN(C)CC1
InChIInChI=1S/C12H17BrF3N5O/c1-8-10(13)11(12(14,15)16)18-21(8)7-9(22)17-20-5-3-19(2)4-6-20/h3-7H2,1-2H3,(H,17,22)
InChIKeySQGZYKFRDOOGSP-UHFFFAOYSA-N
MW384.20 g/mol
LogP1.25
Rot. Bonds3

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methylpiperazin-1-yl)acetamide

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methylpiperazin-1-yl)acetamide (PubChem CID 4771009) has the molecular formula C12H17BrF3N5O and a molecular weight of 384.20 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methylpiperazin-1-yl)acetamide
PubChem CID4771009
Molecular FormulaC12H17BrF3N5O
Molecular Weight384.20 g/mol
Exact Mass383.06
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methylpiperazin-1-yl)acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)NN1CCN(C)CC1
InChIInChI=1S/C12H17BrF3N5O/c1-8-10(13)11(12(14,15)16)18-21(8)7-9(22)17-20-5-3-19(2)4-6-20/h3-7H2,1-2H3,(H,17,22)
InChIKeySQGZYKFRDOOGSP-UHFFFAOYSA-N
XLogP1.25
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.20
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetohydrazide
CID 604525
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 1100799
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 1244557
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-cyclohexyl-N-methylacetamide
CID 1101551
2-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 813465
1-(Azepan-1-yl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 1101549
2-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazolyl]-1-piperidylethan-1-one
CID 1242220
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-propylacetamide
CID 1716418
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(4-methylpiperazin-1-yl)propanamide
CID 4769516
N-(4-methylpiperazin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanamide
CID 4770051
3-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-propylpiperazin-1-yl)propan-1-one
CID 35524571
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(cyanomethyl)acetamide
CID 4356591

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methylpiperazin-1-yl)acetamide (CID 4771009) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methylpiperazin-1-yl)acetamide is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)NN1CCN(C)CC1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is SQGZYKFRDOOGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF3N5O/c1-8-10(13)11(12(14,15)16)18-21(8)7-9(22)17-20-5-3-19(2)4-6-20/h3-7H2,1-2H3,(H,17,22).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methylpiperazin-1-yl)acetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 384.20 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 4771009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).