5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)-4,5-dihydro-1H-pyrazole

C18H18N2O2 — CID 56643535

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)-4,5-dihydro-1H-pyrazole
SMILESCc1cccc(C2=NNC(c3ccc4c(c3)OCCO4)C2)c1
InChIInChI=1S/C18H18N2O2/c1-12-3-2-4-13(9-12)15-11-16(20-19-15)14-5-6-17-18(10-14)22-8-7-21-17/h2-6,9-10,16,20H,7-8,11H2,1H3
InChIKeyCJDTWFAHCQTEIZ-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.20
Rot. Bonds2

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)-4,5-dihydro-1H-pyrazole

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)-4,5-dihydro-1H-pyrazole (PubChem CID 56643535) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)-4,5-dihydro-1H-pyrazole.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)-4,5-dihydro-1H-pyrazole
PubChem CID56643535
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)-4,5-dihydro-1H-pyrazole
SMILESCc1cccc(C2=NNC(c3ccc4c(c3)OCCO4)C2)c1
InChIInChI=1S/C18H18N2O2/c1-12-3-2-4-13(9-12)15-11-16(20-19-15)14-5-6-17-18(10-14)22-8-7-21-17/h2-6,9-10,16,20H,7-8,11H2,1H3
InChIKeyCJDTWFAHCQTEIZ-UHFFFAOYSA-N
XLogP3.20
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)-4,5-dihydro-1H-pyrazole 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 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)-4,5-dihydro-1H-pyrazole?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)-4,5-dihydro-1H-pyrazole (CID 56643535) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)-4,5-dihydro-1H-pyrazole.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)-4,5-dihydro-1H-pyrazole?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)-4,5-dihydro-1H-pyrazole is Cc1cccc(C2=NNC(c3ccc4c(c3)OCCO4)C2)c1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)-4,5-dihydro-1H-pyrazole?
The InChIKey is CJDTWFAHCQTEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-12-3-2-4-13(9-12)15-11-16(20-19-15)14-5-6-17-18(10-14)22-8-7-21-17/h2-6,9-10,16,20H,7-8,11H2,1H3.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)-4,5-dihydro-1H-pyrazole?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)-4,5-dihydro-1H-pyrazole has a molecular weight of 294.35 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)-4,5-dihydro-1H-pyrazole is sourced from PubChem (CID 56643535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).