(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one

C22H20N2O4 — CID 122414198

IUPAC(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(-c2ccc(CO)c(CO)c2)n[nH]1)c1ccc2c(c1)CCO2
InChIInChI=1S/C22H20N2O4/c25-12-17-2-1-14(9-18(17)13-26)20-11-19(23-24-20)4-5-21(27)15-3-6-22-16(10-15)7-8-28-22/h1-6,9-11,25-26H,7-8,12-13H2,(H,23,24)/b5-4+
InChIKeyDTXNWNKALUGYBJ-SNAWJCMRSA-N
MW376.41 g/mol
LogP2.89
Rot. Bonds6

About (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one

(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one (PubChem CID 122414198) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one
PubChem CID122414198
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(-c2ccc(CO)c(CO)c2)n[nH]1)c1ccc2c(c1)CCO2
InChIInChI=1S/C22H20N2O4/c25-12-17-2-1-14(9-18(17)13-26)20-11-19(23-24-20)4-5-21(27)15-3-6-22-16(10-15)7-8-28-22/h1-6,9-11,25-26H,7-8,12-13H2,(H,23,24)/b5-4+
InChIKeyDTXNWNKALUGYBJ-SNAWJCMRSA-N
XLogP2.89
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.89
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)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one (CID 122414198) is (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one is O=C(/C=C/c1cc(-c2ccc(CO)c(CO)c2)n[nH]1)c1ccc2c(c1)CCO2.
What is the InChIKey of (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one?
The InChIKey is DTXNWNKALUGYBJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H20N2O4/c25-12-17-2-1-14(9-18(17)13-26)20-11-19(23-24-20)4-5-21(27)15-3-6-22-16(10-15)7-8-28-22/h1-6,9-11,25-26H,7-8,12-13H2,(H,23,24)/b5-4+.
What are the key properties of (E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one?
(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one has a molecular weight of 376.41 g/mol, XLogP of 2.89, 6 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)phenyl]-1H-pyrazol-5-yl]-1-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one is sourced from PubChem (CID 122414198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).