3-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole

C21H18N2O2S — CID 171346931

IUPAC3-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESCc1ccc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H18N2O2S/c1-14-4-7-16(8-5-14)23-18(12-17(22-23)21-3-2-10-26-21)15-6-9-19-20(11-15)25-13-24-19/h2-11,18H,12-13H2,1H3
InChIKeyYRORJCMIHIRPOO-UHFFFAOYSA-N
MW362.45 g/mol
LogP5.14
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole

3-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole (PubChem CID 171346931) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
PubChem CID171346931
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole
SMILESCc1ccc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H18N2O2S/c1-14-4-7-16(8-5-14)23-18(12-17(22-23)21-3-2-10-26-21)15-6-9-19-20(11-15)25-13-24-19/h2-11,18H,12-13H2,1H3
InChIKeyYRORJCMIHIRPOO-UHFFFAOYSA-N
XLogP5.14
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole (CID 171346931) is 3-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole is Cc1ccc(N2N=C(c3cccs3)CC2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
The InChIKey is YRORJCMIHIRPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-14-4-7-16(8-5-14)23-18(12-17(22-23)21-3-2-10-26-21)15-6-9-19-20(11-15)25-13-24-19/h2-11,18H,12-13H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole?
3-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole has a molecular weight of 362.45 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazole is sourced from PubChem (CID 171346931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).