1-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C19H18N2O3 — CID 3718834

IUPAC1-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O3/c1-12-3-5-14(6-4-12)16-10-17(21(20-16)13(2)22)15-7-8-18-19(9-15)24-11-23-18/h3-9,17H,10-11H2,1-2H3
InChIKeyRLKFXTJUMKATTG-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.42
Rot. Bonds2

About 1-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

1-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 3718834) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID3718834
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O3/c1-12-3-5-14(6-4-12)16-10-17(21(20-16)13(2)22)15-7-8-18-19(9-15)24-11-23-18/h3-9,17H,10-11H2,1-2H3
InChIKeyRLKFXTJUMKATTG-UHFFFAOYSA-N
XLogP3.42
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Talampanel
CID 164509
2-Benzyl-6-(3,4-dimethoxyphenyl)-4,5-dihydropyridazin-3-one
CID 10980260
1-(5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 11580635
1-(5-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 2954513
1-acetyl-5-(1,3-benzodioxol-5-yl)-3-phenyl-4,5-dihydro-1H-pyrazole
CID 4246984
3-(1,3-Benzodioxol-5-yl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 3437278
Methyl 5-(3-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carboxylate
CID 141733348
Methyl 5-(3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carboxylate
CID 141733355
Gyki-53405
CID 126756
1-[3,6a-Bis(3,4-dimethoxyphenyl)-4,5,6,6a-tetrahydrocyclopenta[c]pyrazol-1(3aH)-yl]ethanone (21)
CID 118987424
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 649977
5-Benzo[1,3]dioxol-5-yl-1-methanesulfonyl-3-phenyl-4,5-dihydro-1H-pyrazole
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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 3718834) is 1-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is RLKFXTJUMKATTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-12-3-5-14(6-4-12)16-10-17(21(20-16)13(2)22)15-7-8-18-19(9-15)24-11-23-18/h3-9,17H,10-11H2,1-2H3.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 322.36 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 3718834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).