1-benzyl-3-(2-methoxy-5-prop-2-enylphenyl)pyrazole

C20H20N2O — CID 155553785

IUPAC1-benzyl-3-(2-methoxy-5-prop-2-enylphenyl)pyrazole
SMILESC=CCc1ccc(OC)c(-c2ccn(Cc3ccccc3)n2)c1
InChIInChI=1S/C20H20N2O/c1-3-7-16-10-11-20(23-2)18(14-16)19-12-13-22(21-19)15-17-8-5-4-6-9-17/h3-6,8-14H,1,7,15H2,2H3
InChIKeyJMDKDZBDUFCNEA-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.34
Rot. Bonds6

About 1-benzyl-3-(2-methoxy-5-prop-2-enylphenyl)pyrazole

1-benzyl-3-(2-methoxy-5-prop-2-enylphenyl)pyrazole (PubChem CID 155553785) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-benzyl-3-(2-methoxy-5-prop-2-enylphenyl)pyrazole.

Molecular Properties

Compound Name1-benzyl-3-(2-methoxy-5-prop-2-enylphenyl)pyrazole
PubChem CID155553785
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name1-benzyl-3-(2-methoxy-5-prop-2-enylphenyl)pyrazole
SMILESC=CCc1ccc(OC)c(-c2ccn(Cc3ccccc3)n2)c1
InChIInChI=1S/C20H20N2O/c1-3-7-16-10-11-20(23-2)18(14-16)19-12-13-22(21-19)15-17-8-5-4-6-9-17/h3-6,8-14H,1,7,15H2,2H3
InChIKeyJMDKDZBDUFCNEA-UHFFFAOYSA-N
XLogP4.34
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methanol
CID 882911
[1-benzyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanol
CID 2496576
({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amine
CID 26325235
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6894322
N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-propylpiperidin-4-amine
CID 16190345
(2S,3S)-N-[[2-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 10621261
1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-(3-pyridinylmethyl)methanamine
CID 16189779
2-[4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol
CID 16192215
2-(3-{2-[(4-fluorobenzyl)oxy]phenyl}-1H-pyrazol-1-yl)-1-ethanol
CID 1485523
3-[1-benzyl-3-(2-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 2526129
3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6898261
3-[1-(4-Carbamimidoylphenyl)triazol-4-yl]-4-methoxybenzenecarboximidamide
CID 44627437

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-methoxy-5-prop-2-enylphenyl)pyrazole?
The IUPAC name of 1-benzyl-3-(2-methoxy-5-prop-2-enylphenyl)pyrazole (CID 155553785) is 1-benzyl-3-(2-methoxy-5-prop-2-enylphenyl)pyrazole.
What is the SMILES notation for 1-benzyl-3-(2-methoxy-5-prop-2-enylphenyl)pyrazole?
The canonical SMILES for 1-benzyl-3-(2-methoxy-5-prop-2-enylphenyl)pyrazole is C=CCc1ccc(OC)c(-c2ccn(Cc3ccccc3)n2)c1.
What is the InChIKey of 1-benzyl-3-(2-methoxy-5-prop-2-enylphenyl)pyrazole?
The InChIKey is JMDKDZBDUFCNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c1-3-7-16-10-11-20(23-2)18(14-16)19-12-13-22(21-19)15-17-8-5-4-6-9-17/h3-6,8-14H,1,7,15H2,2H3.
What are the key properties of 1-benzyl-3-(2-methoxy-5-prop-2-enylphenyl)pyrazole?
1-benzyl-3-(2-methoxy-5-prop-2-enylphenyl)pyrazole has a molecular weight of 304.39 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-methoxy-5-prop-2-enylphenyl)pyrazole is sourced from PubChem (CID 155553785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).