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

C22H20N2O5 — CID 122414104

IUPAC(E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one
SMILESCOc1c(C)cc(C(=O)/C=C/c2cc(-c3ccc4c(c3)OCO4)n[nH]2)cc1CO
InChIInChI=1S/C22H20N2O5/c1-13-7-15(8-16(11-25)22(13)27-2)19(26)5-4-17-10-18(24-23-17)14-3-6-20-21(9-14)29-12-28-20/h3-10,25H,11-12H2,1-2H3,(H,23,24)/b5-4+
InChIKeyBHKLRKARIRHPFD-SNAWJCMRSA-N
MW392.41 g/mol
LogP3.51
Rot. Bonds6

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

(E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one (PubChem CID 122414104) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one
PubChem CID122414104
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name(E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one
SMILESCOc1c(C)cc(C(=O)/C=C/c2cc(-c3ccc4c(c3)OCO4)n[nH]2)cc1CO
InChIInChI=1S/C22H20N2O5/c1-13-7-15(8-16(11-25)22(13)27-2)19(26)5-4-17-10-18(24-23-17)14-3-6-20-21(9-14)29-12-28-20/h3-10,25H,11-12H2,1-2H3,(H,23,24)/b5-4+
InChIKeyBHKLRKARIRHPFD-SNAWJCMRSA-N
XLogP3.51
TPSA93.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
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)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one (CID 122414104) is (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one is COc1c(C)cc(C(=O)/C=C/c2cc(-c3ccc4c(c3)OCO4)n[nH]2)cc1CO.
What is the InChIKey of (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one?
The InChIKey is BHKLRKARIRHPFD-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-13-7-15(8-16(11-25)22(13)27-2)19(26)5-4-17-10-18(24-23-17)14-3-6-20-21(9-14)29-12-28-20/h3-10,25H,11-12H2,1-2H3,(H,23,24)/b5-4+.
What are the key properties of (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one?
(E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one has a molecular weight of 392.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-4-methoxy-5-methylphenyl]prop-2-en-1-one is sourced from PubChem (CID 122414104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).