5-methyl-2-(3-phenoxypropyl)-4-propan-2-yl-1H-pyrazol-3-one

C16H22N2O2 — CID 66023167

IUPAC5-methyl-2-(3-phenoxypropyl)-4-propan-2-yl-1H-pyrazol-3-one
SMILESCc1[nH]n(CCCOc2ccccc2)c(=O)c1C(C)C
InChIInChI=1S/C16H22N2O2/c1-12(2)15-13(3)17-18(16(15)19)10-7-11-20-14-8-5-4-6-9-14/h4-6,8-9,12,17H,7,10-11H2,1-3H3
InChIKeyUMCUGLZFABHPGB-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.08
Rot. Bonds6

About 5-methyl-2-(3-phenoxypropyl)-4-propan-2-yl-1H-pyrazol-3-one

5-methyl-2-(3-phenoxypropyl)-4-propan-2-yl-1H-pyrazol-3-one (PubChem CID 66023167) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 5-methyl-2-(3-phenoxypropyl)-4-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(3-phenoxypropyl)-4-propan-2-yl-1H-pyrazol-3-one
PubChem CID66023167
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name5-methyl-2-(3-phenoxypropyl)-4-propan-2-yl-1H-pyrazol-3-one
SMILESCc1[nH]n(CCCOc2ccccc2)c(=O)c1C(C)C
InChIInChI=1S/C16H22N2O2/c1-12(2)15-13(3)17-18(16(15)19)10-7-11-20-14-8-5-4-6-9-14/h4-6,8-9,12,17H,7,10-11H2,1-3H3
InChIKeyUMCUGLZFABHPGB-UHFFFAOYSA-N
XLogP3.08
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 66023368
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(4-pentoxyphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
CID 4222779
4-methyl-2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
CID 63742409
2-[3-(2-aminophenoxy)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
CID 63271389
1-(3-phenoxypropyl)-2-propan-2-ylpiperazine
CID 64832939
1-(3-phenoxypropyl)piperazine-2,5-dione
CID 64873257
1-methyl-3-(3-phenoxypropyl)benzimidazol-2-one
CID 115576428
5-iodo-3-(3-phenoxypropyl)pyrimidin-4-one
CID 66310566
1-(3-phenoxypropyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 82209380
2-(3-phenoxypropyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
CID 63266445
3-(3-phenoxypropyl)-1H-benzimidazol-2-one
CID 649414
N-(2-phenoxyethyl)-2-propan-2-ylaniline
CID 39357817

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-phenoxypropyl)-4-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(3-phenoxypropyl)-4-propan-2-yl-1H-pyrazol-3-one (CID 66023167) is 5-methyl-2-(3-phenoxypropyl)-4-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(3-phenoxypropyl)-4-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(3-phenoxypropyl)-4-propan-2-yl-1H-pyrazol-3-one is Cc1[nH]n(CCCOc2ccccc2)c(=O)c1C(C)C.
What is the InChIKey of 5-methyl-2-(3-phenoxypropyl)-4-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is UMCUGLZFABHPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12(2)15-13(3)17-18(16(15)19)10-7-11-20-14-8-5-4-6-9-14/h4-6,8-9,12,17H,7,10-11H2,1-3H3.
What are the key properties of 5-methyl-2-(3-phenoxypropyl)-4-propan-2-yl-1H-pyrazol-3-one?
5-methyl-2-(3-phenoxypropyl)-4-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 274.36 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-phenoxypropyl)-4-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 66023167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).