1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one

C21H18N2O4 — CID 3461109

IUPAC1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2ccc3c(c2)OCO3)cc1Cn1cccn1
InChIInChI=1S/C21H18N2O4/c1-25-19-7-4-15(11-17(19)13-23-10-2-9-22-23)3-6-18(24)16-5-8-20-21(12-16)27-14-26-20/h2-12H,13-14H2,1H3
InChIKeyWVJQXSWDKXDSPK-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.56
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one

1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one (PubChem CID 3461109) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
PubChem CID3461109
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2ccc3c(c2)OCO3)cc1Cn1cccn1
InChIInChI=1S/C21H18N2O4/c1-25-19-7-4-15(11-17(19)13-23-10-2-9-22-23)3-6-18(24)16-5-8-20-21(12-16)27-14-26-20/h2-12H,13-14H2,1H3
InChIKeyWVJQXSWDKXDSPK-UHFFFAOYSA-N
XLogP3.56
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19561057
(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19562833
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19568924
(E)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544512
(E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19540722
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568896
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569019
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxy-3-propoxyphenyl)prop-2-en-1-one
CID 6212890
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
3-(3,4-diethoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 75920052
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
CID 90707946

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one (CID 3461109) is 1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one is COc1ccc(C=CC(=O)c2ccc3c(c2)OCO3)cc1Cn1cccn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one?
The InChIKey is WVJQXSWDKXDSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-25-19-7-4-15(11-17(19)13-23-10-2-9-22-23)3-6-18(24)16-5-8-20-21(12-16)27-14-26-20/h2-12H,13-14H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one?
1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one has a molecular weight of 362.39 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 3461109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).