(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one

C14H14N2O2 — CID 6175261

IUPAC(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCc1c(/C=C/C(=O)c2ccccc2O)cnn1C
InChIInChI=1S/C14H14N2O2/c1-10-11(9-15-16(10)2)7-8-14(18)12-5-3-4-6-13(12)17/h3-9,17H,1-2H3/b8-7+
InChIKeyIDOQJONLXBRNRW-BQYQJAHWSA-N
MW242.28 g/mol
LogP2.33
Rot. Bonds3

About (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one

(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 6175261) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
PubChem CID6175261
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCc1c(/C=C/C(=O)c2ccccc2O)cnn1C
InChIInChI=1S/C14H14N2O2/c1-10-11(9-15-16(10)2)7-8-14(18)12-5-3-4-6-13(12)17/h3-9,17H,1-2H3/b8-7+
InChIKeyIDOQJONLXBRNRW-BQYQJAHWSA-N
XLogP2.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one (CID 6175261) is (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one is Cc1c(/C=C/C(=O)c2ccccc2O)cnn1C.
What is the InChIKey of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is IDOQJONLXBRNRW-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-10-11(9-15-16(10)2)7-8-14(18)12-5-3-4-6-13(12)17/h3-9,17H,1-2H3/b8-7+.
What are the key properties of (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 242.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6175261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).