4-[(E)-3-(4-hydroxyphenyl)-2-methyl-3-oxoprop-1-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrate

C21H22N2O4 — CID 6433989

IUPAC4-[(E)-3-(4-hydroxyphenyl)-2-methyl-3-oxoprop-1-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrate
SMILESC/C(=C\c1c(C)n(C)n(-c2ccccc2)c1=O)C(=O)c1ccc(O)cc1.O
InChIInChI=1S/C21H20N2O3.H2O/c1-14(20(25)16-9-11-18(24)12-10-16)13-19-15(2)22(3)23(21(19)26)17-7-5-4-6-8-17;/h4-13,24H,1-3H3;1H2/b14-13+;
InChIKeyAZEVJJYFBXSKRF-IERUDJENSA-N
MW366.42 g/mol
LogP2.65
Rot. Bonds4

About 4-[(E)-3-(4-hydroxyphenyl)-2-methyl-3-oxoprop-1-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrate

4-[(E)-3-(4-hydroxyphenyl)-2-methyl-3-oxoprop-1-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrate (PubChem CID 6433989) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-[(E)-3-(4-hydroxyphenyl)-2-methyl-3-oxoprop-1-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrate.

Molecular Properties

Compound Name4-[(E)-3-(4-hydroxyphenyl)-2-methyl-3-oxoprop-1-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrate
PubChem CID6433989
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name4-[(E)-3-(4-hydroxyphenyl)-2-methyl-3-oxoprop-1-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrate
SMILESC/C(=C\c1c(C)n(C)n(-c2ccccc2)c1=O)C(=O)c1ccc(O)cc1.O
InChIInChI=1S/C21H20N2O3.H2O/c1-14(20(25)16-9-11-18(24)12-10-16)13-19-15(2)22(3)23(21(19)26)17-7-5-4-6-8-17;/h4-13,24H,1-3H3;1H2/b14-13+;
InChIKeyAZEVJJYFBXSKRF-IERUDJENSA-N
XLogP2.65
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[(E)-3-(4-hydroxyphenyl)-2-methyl-3-oxoprop-1-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrate?
The IUPAC name of 4-[(E)-3-(4-hydroxyphenyl)-2-methyl-3-oxoprop-1-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrate (CID 6433989) is 4-[(E)-3-(4-hydroxyphenyl)-2-methyl-3-oxoprop-1-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrate.
What is the SMILES notation for 4-[(E)-3-(4-hydroxyphenyl)-2-methyl-3-oxoprop-1-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrate?
The canonical SMILES for 4-[(E)-3-(4-hydroxyphenyl)-2-methyl-3-oxoprop-1-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrate is C/C(=C\c1c(C)n(C)n(-c2ccccc2)c1=O)C(=O)c1ccc(O)cc1.O.
What is the InChIKey of 4-[(E)-3-(4-hydroxyphenyl)-2-methyl-3-oxoprop-1-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrate?
The InChIKey is AZEVJJYFBXSKRF-IERUDJENSA-N. The full InChI is InChI=1S/C21H20N2O3.H2O/c1-14(20(25)16-9-11-18(24)12-10-16)13-19-15(2)22(3)23(21(19)26)17-7-5-4-6-8-17;/h4-13,24H,1-3H3;1H2/b14-13+;.
What are the key properties of 4-[(E)-3-(4-hydroxyphenyl)-2-methyl-3-oxoprop-1-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrate?
4-[(E)-3-(4-hydroxyphenyl)-2-methyl-3-oxoprop-1-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrate has a molecular weight of 366.42 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-hydroxyphenyl)-2-methyl-3-oxoprop-1-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one;hydrate is sourced from PubChem (CID 6433989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).