3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one

C20H18N2O3 — CID 123800370

IUPAC3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
SMILESCOc1ccc(-c2cc(C=CC(=O)c3ccccc3)[nH]n2)cc1OC
InChIInChI=1S/C20H18N2O3/c1-24-19-11-8-15(12-20(19)25-2)17-13-16(21-22-17)9-10-18(23)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,21,22)
InChIKeyYSFWYHWWKPBRDN-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.99
Rot. Bonds6

About 3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one

3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one (PubChem CID 123800370) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
PubChem CID123800370
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
SMILESCOc1ccc(-c2cc(C=CC(=O)c3ccccc3)[nH]n2)cc1OC
InChIInChI=1S/C20H18N2O3/c1-24-19-11-8-15(12-20(19)25-2)17-13-16(21-22-17)9-10-18(23)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,21,22)
InChIKeyYSFWYHWWKPBRDN-UHFFFAOYSA-N
XLogP3.99
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 123242993
ethane;(E)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 144798833
1-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 123998210
(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 122414074
3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357527
[4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium
CID 144798856
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
(E)-1-(3,4-dimethoxyphenyl)-3-(2-phenylphenyl)prop-2-en-1-one
CID 175745581
(E)-1-[3-(hydroxymethyl)-5-methylphenyl]-3-(3-phenyl-1H-pyrazol-5-yl)prop-2-en-1-one
CID 122414196
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 122414209
(E)-3-[3-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyridazin-5-yl]prop-2-enoic acid
CID 82446331

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one (CID 123800370) is 3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one is COc1ccc(-c2cc(C=CC(=O)c3ccccc3)[nH]n2)cc1OC.
What is the InChIKey of 3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one?
The InChIKey is YSFWYHWWKPBRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-24-19-11-8-15(12-20(19)25-2)17-13-16(21-22-17)9-10-18(23)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,21,22).
What are the key properties of 3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one?
3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one has a molecular weight of 334.38 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 123800370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).