(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one

C18H22N2O2 — CID 19565627

IUPAC(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2cccc(OCC(C)C)c2)n(C)n1
InChIInChI=1S/C18H22N2O2/c1-13(2)12-22-16-7-5-6-15(11-16)8-9-18(21)17-10-14(3)19-20(17)4/h5-11,13H,12H2,1-4H3/b9-8+
InChIKeyCCXISCWGMHCJBG-CMDGGOBGSA-N
MW298.39 g/mol
LogP3.66
Rot. Bonds6

About (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one

(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one (PubChem CID 19565627) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one
PubChem CID19565627
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2cccc(OCC(C)C)c2)n(C)n1
InChIInChI=1S/C18H22N2O2/c1-13(2)12-22-16-7-5-6-15(11-16)8-9-18(21)17-10-14(3)19-20(17)4/h5-11,13H,12H2,1-4H3/b9-8+
InChIKeyCCXISCWGMHCJBG-CMDGGOBGSA-N
XLogP3.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,4-dichlorophenyl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 19569184
(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19565623
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19565571
(E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 6221516
(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19567180
3-(3-ethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 75941482
4-acetyl-2-methyl-6-[3-(2-methylpropoxy)phenyl]pyridazin-3-one
CID 82444294
ethyl 2-[3-(2-methylpropoxy)phenoxy]acetate
CID 86689297
5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]pyrazole-3-carboxamide
CID 136874683
2-[4-[(E)-3-(2,5-dimethylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 19567233
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
CID 19565616
[3-[3-(2-methylpropoxy)phenyl]phenyl] acetate
CID 91802880

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one (CID 19565627) is (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one is Cc1cc(C(=O)/C=C/c2cccc(OCC(C)C)c2)n(C)n1.
What is the InChIKey of (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one?
The InChIKey is CCXISCWGMHCJBG-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-13(2)12-22-16-7-5-6-15(11-16)8-9-18(21)17-10-14(3)19-20(17)4/h5-11,13H,12H2,1-4H3/b9-8+.
What are the key properties of (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one?
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one has a molecular weight of 298.39 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19565627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).