3-(2,4-dimethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one

C16H20N2O2 — CID 94281950

IUPAC3-(2,4-dimethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1ccc(OCCC(=O)n2nc(C)cc2C)c(C)c1
InChIInChI=1S/C16H20N2O2/c1-11-5-6-15(12(2)9-11)20-8-7-16(19)18-14(4)10-13(3)17-18/h5-6,9-10H,7-8H2,1-4H3
InChIKeyIURMNEGPODQLIZ-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.23
Rot. Bonds4

About 3-(2,4-dimethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one

3-(2,4-dimethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one (PubChem CID 94281950) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-(2,4-dimethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one
PubChem CID94281950
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-(2,4-dimethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1ccc(OCCC(=O)n2nc(C)cc2C)c(C)c1
InChIInChI=1S/C16H20N2O2/c1-11-5-6-15(12(2)9-11)20-8-7-16(19)18-14(4)10-13(3)17-18/h5-6,9-10H,7-8H2,1-4H3
InChIKeyIURMNEGPODQLIZ-UHFFFAOYSA-N
XLogP3.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 55575535
N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(2,4-dimethylphenoxy)propanamide
CID 55726149
1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 134035369
1-[2-(2,4-dimethylphenoxy)acetyl]-N,N-diethyl-3,5-dimethylpyrazole-4-sulfonamide
CID 16896663
3-(2,4-dimethylphenoxy)-N-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 43546863
3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119578824
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 124696648
2-(2-bromo-4-ethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 833448
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 124611665
3-(2,4-dimethylphenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575300
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 119519131
2-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]acetic acid
CID 43356257

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of 3-(2,4-dimethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one (CID 94281950) is 3-(2,4-dimethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 3-(2,4-dimethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 3-(2,4-dimethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one is Cc1ccc(OCCC(=O)n2nc(C)cc2C)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The InChIKey is IURMNEGPODQLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-5-6-15(12(2)9-11)20-8-7-16(19)18-14(4)10-13(3)17-18/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of 3-(2,4-dimethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one?
3-(2,4-dimethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one has a molecular weight of 272.35 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenoxy)-1-(3,5-dimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 94281950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).