(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one

C21H20N2O4 — CID 122414064

IUPAC(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
SMILESCOc1cc(-c2cc(/C=C/C(=O)c3ccccc3)[nH]n2)cc(CO)c1CO
InChIInChI=1S/C21H20N2O4/c1-27-21-10-15(9-16(12-24)18(21)13-25)19-11-17(22-23-19)7-8-20(26)14-5-3-2-4-6-14/h2-11,24-25H,12-13H2,1H3,(H,22,23)/b8-7+
InChIKeyDZZCZZAUNRITPX-BQYQJAHWSA-N
MW364.40 g/mol
LogP2.97
Rot. Bonds7

About (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one

(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one (PubChem CID 122414064) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
PubChem CID122414064
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
SMILESCOc1cc(-c2cc(/C=C/C(=O)c3ccccc3)[nH]n2)cc(CO)c1CO
InChIInChI=1S/C21H20N2O4/c1-27-21-10-15(9-16(12-24)18(21)13-25)19-11-17(22-23-19)7-8-20(26)14-5-3-2-4-6-14/h2-11,24-25H,12-13H2,1H3,(H,22,23)/b8-7+
InChIKeyDZZCZZAUNRITPX-BQYQJAHWSA-N
XLogP2.97
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.97
H-Bond Donors ≤ 53
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 (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one (CID 122414064) is (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one is COc1cc(-c2cc(/C=C/C(=O)c3ccccc3)[nH]n2)cc(CO)c1CO.
What is the InChIKey of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one?
The InChIKey is DZZCZZAUNRITPX-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-27-21-10-15(9-16(12-24)18(21)13-25)19-11-17(22-23-19)7-8-20(26)14-5-3-2-4-6-14/h2-11,24-25H,12-13H2,1H3,(H,22,23)/b8-7+.
What are the key properties of (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one?
(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one has a molecular weight of 364.40 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 122414064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).