[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone

C26H23FN2O6 — CID 118736824

IUPAC[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2N=C(c3ccc(F)cc3)CC2c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C26H23FN2O6/c1-31-23-11-17(12-24(32-2)25(23)33-3)26(30)29-20(16-6-9-21-22(10-16)35-14-34-21)13-19(28-29)15-4-7-18(27)8-5-15/h4-12,20H,13-14H2,1-3H3
InChIKeyKZSIMJHYPBOPTB-UHFFFAOYSA-N
MW478.48 g/mol
LogP4.57
Rot. Bonds6

About [3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 118736824) has the molecular formula C26H23FN2O6 and a molecular weight of 478.48 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID118736824
Molecular FormulaC26H23FN2O6
Molecular Weight478.48 g/mol
Exact Mass478.15
IUPAC Name[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2N=C(c3ccc(F)cc3)CC2c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C26H23FN2O6/c1-31-23-11-17(12-24(32-2)25(23)33-3)26(30)29-20(16-6-9-21-22(10-16)35-14-34-21)13-19(28-29)15-4-7-18(27)8-5-15/h4-12,20H,13-14H2,1-3H3
InChIKeyKZSIMJHYPBOPTB-UHFFFAOYSA-N
XLogP4.57
TPSA78.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 40979345
[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-bromophenyl)methanone
CID 118736837
1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 40849711
[3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4051947
1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 52764217
3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde
CID 91962329
[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 45029306
N-[2-[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 51067726
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 93227291
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93227294
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 26975331
[(3R)-5-(4-fluorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 42108901

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 118736824) is [3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2N=C(c3ccc(F)cc3)CC2c2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is KZSIMJHYPBOPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O6/c1-31-23-11-17(12-24(32-2)25(23)33-3)26(30)29-20(16-6-9-21-22(10-16)35-14-34-21)13-19(28-29)15-4-7-18(27)8-5-15/h4-12,20H,13-14H2,1-3H3.
What are the key properties of [3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
[3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 478.48 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 118736824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).