(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one

C22H22N2O4 — CID 19561057

IUPAC(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1Cn1cccn1
InChIInChI=1S/C22H22N2O4/c1-26-20-9-6-16(13-18(20)15-24-12-4-11-23-24)5-8-19(25)17-7-10-21(27-2)22(14-17)28-3/h4-14H,15H2,1-3H3/b8-5+
InChIKeyVQXLQOGRLYHYRO-VMPITWQZSA-N
MW378.43 g/mol
LogP3.85
Rot. Bonds8

About (E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one

(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one (PubChem CID 19561057) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
PubChem CID19561057
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1Cn1cccn1
InChIInChI=1S/C22H22N2O4/c1-26-20-9-6-16(13-18(20)15-24-12-4-11-23-24)5-8-19(25)17-7-10-21(27-2)22(14-17)28-3/h4-14H,15H2,1-3H3/b8-5+
InChIKeyVQXLQOGRLYHYRO-VMPITWQZSA-N
XLogP3.85
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.85
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-hydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19562833
1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 3461109
(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)-3-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19584476
(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]prop-2-en-1-one
CID 19561024
(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19559421
(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560711
(E)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559364
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19550914
3-(3,4-dimethoxyphenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 3727934
(E)-3-(3,4-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 8830206

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one (CID 19561057) is (E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1Cn1cccn1.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one?
The InChIKey is VQXLQOGRLYHYRO-VMPITWQZSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-26-20-9-6-16(13-18(20)15-24-12-4-11-23-24)5-8-19(25)17-7-10-21(27-2)22(14-17)28-3/h4-14H,15H2,1-3H3/b8-5+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one?
(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one has a molecular weight of 378.43 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19561057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).