(E)-1-(3,4-dihydroxy-5-methylphenyl)-3-(2-propan-2-ylpyrazol-3-yl)prop-2-en-1-one

C16H18N2O3 — CID 137216196

IUPAC(E)-1-(3,4-dihydroxy-5-methylphenyl)-3-(2-propan-2-ylpyrazol-3-yl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2ccnn2C(C)C)cc(O)c1O
InChIInChI=1S/C16H18N2O3/c1-10(2)18-13(6-7-17-18)4-5-14(19)12-8-11(3)16(21)15(20)9-12/h4-10,20-21H,1-3H3/b5-4+
InChIKeyWMHXUBIJVDSCAF-SNAWJCMRSA-N
MW286.33 g/mol
LogP3.08
Rot. Bonds4

About (E)-1-(3,4-dihydroxy-5-methylphenyl)-3-(2-propan-2-ylpyrazol-3-yl)prop-2-en-1-one

(E)-1-(3,4-dihydroxy-5-methylphenyl)-3-(2-propan-2-ylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 137216196) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (E)-1-(3,4-dihydroxy-5-methylphenyl)-3-(2-propan-2-ylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydroxy-5-methylphenyl)-3-(2-propan-2-ylpyrazol-3-yl)prop-2-en-1-one
PubChem CID137216196
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(E)-1-(3,4-dihydroxy-5-methylphenyl)-3-(2-propan-2-ylpyrazol-3-yl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2ccnn2C(C)C)cc(O)c1O
InChIInChI=1S/C16H18N2O3/c1-10(2)18-13(6-7-17-18)4-5-14(19)12-8-11(3)16(21)15(20)9-12/h4-10,20-21H,1-3H3/b5-4+
InChIKeyWMHXUBIJVDSCAF-SNAWJCMRSA-N
XLogP3.08
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 9211327
(E)-3-(2-methylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557362
(E)-1-(3,4-dihydroxy-5-methylphenyl)-3-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]prop-2-en-1-one
CID 167753068
(E)-1-(2,4-dihydroxyphenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19540752
(E)-1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19553006
(E)-3-(2-ethylpyrazol-3-yl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557370
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 3-hydroxy-4-methylbenzoate
CID 16619928
3,4,5-trifluoro-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 63188295
2-propan-2-ylpyrazole-3-carboxylate
CID 7276397
2-fluoro-4-methyl-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 79777050
4-fluoro-2-methyl-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 112702320
(2,6-difluoro-3-methylphenyl)-(2-propan-2-ylpyrazol-3-yl)methanone
CID 114197932

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydroxy-5-methylphenyl)-3-(2-propan-2-ylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dihydroxy-5-methylphenyl)-3-(2-propan-2-ylpyrazol-3-yl)prop-2-en-1-one (CID 137216196) is (E)-1-(3,4-dihydroxy-5-methylphenyl)-3-(2-propan-2-ylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dihydroxy-5-methylphenyl)-3-(2-propan-2-ylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dihydroxy-5-methylphenyl)-3-(2-propan-2-ylpyrazol-3-yl)prop-2-en-1-one is Cc1cc(C(=O)/C=C/c2ccnn2C(C)C)cc(O)c1O.
What is the InChIKey of (E)-1-(3,4-dihydroxy-5-methylphenyl)-3-(2-propan-2-ylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is WMHXUBIJVDSCAF-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10(2)18-13(6-7-17-18)4-5-14(19)12-8-11(3)16(21)15(20)9-12/h4-10,20-21H,1-3H3/b5-4+.
What are the key properties of (E)-1-(3,4-dihydroxy-5-methylphenyl)-3-(2-propan-2-ylpyrazol-3-yl)prop-2-en-1-one?
(E)-1-(3,4-dihydroxy-5-methylphenyl)-3-(2-propan-2-ylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 286.33 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydroxy-5-methylphenyl)-3-(2-propan-2-ylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 137216196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).