2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide

C12H18BrN3O2 — CID 19525400

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1nn(CC(=O)NCC2CCCO2)c(C)c1Br
InChIInChI=1S/C12H18BrN3O2/c1-8-12(13)9(2)16(15-8)7-11(17)14-6-10-4-3-5-18-10/h10H,3-7H2,1-2H3,(H,14,17)
InChIKeyIVPYUGSYEIKQFK-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.56
Rot. Bonds4

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 19525400) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID19525400
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1nn(CC(=O)NCC2CCCO2)c(C)c1Br
InChIInChI=1S/C12H18BrN3O2/c1-8-12(13)9(2)16(15-8)7-11(17)14-6-10-4-3-5-18-10/h10H,3-7H2,1-2H3,(H,14,17)
InChIKeyIVPYUGSYEIKQFK-UHFFFAOYSA-N
XLogP1.56
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7335205
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 2861623
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 35327127
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 55088130
N-[[(2S)-oxolan-2-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30479226
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 71689007
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 48650609
2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 71793627
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7663555
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7663548
(2R)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]oxolane-2-carboxamide
CID 35284693
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 92823574

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 19525400) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide is Cc1nn(CC(=O)NCC2CCCO2)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is IVPYUGSYEIKQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-8-12(13)9(2)16(15-8)7-11(17)14-6-10-4-3-5-18-10/h10H,3-7H2,1-2H3,(H,14,17).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 316.20 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 19525400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).