2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C12H18IN3O2 — CID 7335205

IUPAC2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCc1nn(CC(=O)NC[C@@H]2CCCO2)c(C)c1I
InChIInChI=1S/C12H18IN3O2/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)/t10-/m0/s1
InChIKeyXSPKBHFZIOSPER-JTQLQIEISA-N
MW363.20 g/mol
LogP1.40
Rot. Bonds4

About 2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 7335205) has the molecular formula C12H18IN3O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is 2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID7335205
Molecular FormulaC12H18IN3O2
Molecular Weight363.20 g/mol
Exact Mass363.04
IUPAC Name2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCc1nn(CC(=O)NC[C@@H]2CCCO2)c(C)c1I
InChIInChI=1S/C12H18IN3O2/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)/t10-/m0/s1
InChIKeyXSPKBHFZIOSPER-JTQLQIEISA-N
XLogP1.40
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 19525400
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 2861623
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 71689007
N-[[(2S)-oxolan-2-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30479226
2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 71793627
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 48650609
2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7713076
2-[4-methyl-1-(2-methylphenyl)-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 16846564
2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7672128
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
2-methylsulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 51109505

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 7335205) is 2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is Cc1nn(CC(=O)NC[C@@H]2CCCO2)c(C)c1I.
What is the InChIKey of 2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is XSPKBHFZIOSPER-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18IN3O2/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)/t10-/m0/s1.
What are the key properties of 2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 363.20 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 7335205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).