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

C21H18N2O5 — CID 122414116

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(-c2ccc(CO)c(CO)c2)n[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N2O5/c24-10-15-2-1-13(7-16(15)11-25)18-9-17(22-23-18)4-5-19(26)14-3-6-20-21(8-14)28-12-27-20/h1-9,24-25H,10-12H2,(H,22,23)/b5-4+
InChIKeyTVQKYGSDSOKZRT-SNAWJCMRSA-N
MW378.38 g/mol
LogP2.69
Rot. Bonds6

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

(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one (PubChem CID 122414116) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
PubChem CID122414116
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(-c2ccc(CO)c(CO)c2)n[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N2O5/c24-10-15-2-1-13(7-16(15)11-25)18-9-17(22-23-18)4-5-19(26)14-3-6-20-21(8-14)28-12-27-20/h1-9,24-25H,10-12H2,(H,22,23)/b5-4+
InChIKeyTVQKYGSDSOKZRT-SNAWJCMRSA-N
XLogP2.69
TPSA104.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one (CID 122414116) is (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one is O=C(/C=C/c1cc(-c2ccc(CO)c(CO)c2)n[nH]1)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one?
The InChIKey is TVQKYGSDSOKZRT-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H18N2O5/c24-10-15-2-1-13(7-16(15)11-25)18-9-17(22-23-18)4-5-19(26)14-3-6-20-21(8-14)28-12-27-20/h1-9,24-25H,10-12H2,(H,22,23)/b5-4+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one has a molecular weight of 378.38 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 122414116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).