3-(1,3-benzodioxol-5-yl)-1-[(4-tert-butylphenyl)methyl]pyrazole

C21H22N2O2 — CID 1481718

IUPAC3-(1,3-benzodioxol-5-yl)-1-[(4-tert-butylphenyl)methyl]pyrazole
SMILESCC(C)(C)c1ccc(Cn2ccc(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C21H22N2O2/c1-21(2,3)17-7-4-15(5-8-17)13-23-11-10-18(22-23)16-6-9-19-20(12-16)25-14-24-19/h4-12H,13-14H2,1-3H3
InChIKeyCBVQLUKKISGUGV-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.62
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-1-[(4-tert-butylphenyl)methyl]pyrazole

3-(1,3-benzodioxol-5-yl)-1-[(4-tert-butylphenyl)methyl]pyrazole (PubChem CID 1481718) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(4-tert-butylphenyl)methyl]pyrazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[(4-tert-butylphenyl)methyl]pyrazole
PubChem CID1481718
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[(4-tert-butylphenyl)methyl]pyrazole
SMILESCC(C)(C)c1ccc(Cn2ccc(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C21H22N2O2/c1-21(2,3)17-7-4-15(5-8-17)13-23-11-10-18(22-23)16-6-9-19-20(12-16)25-14-24-19/h4-12H,13-14H2,1-3H3
InChIKeyCBVQLUKKISGUGV-UHFFFAOYSA-N
XLogP4.62
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzodioxol-5-yl)-1-[(4-tert-butylphenyl)methyl]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 3-(1,3-benzodioxol-5-yl)-1-[(4-tert-butylphenyl)methyl]pyrazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(4-tert-butylphenyl)methyl]pyrazole (CID 1481718) is 3-(1,3-benzodioxol-5-yl)-1-[(4-tert-butylphenyl)methyl]pyrazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(4-tert-butylphenyl)methyl]pyrazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(4-tert-butylphenyl)methyl]pyrazole is CC(C)(C)c1ccc(Cn2ccc(-c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(4-tert-butylphenyl)methyl]pyrazole?
The InChIKey is CBVQLUKKISGUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-21(2,3)17-7-4-15(5-8-17)13-23-11-10-18(22-23)16-6-9-19-20(12-16)25-14-24-19/h4-12H,13-14H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(4-tert-butylphenyl)methyl]pyrazole?
3-(1,3-benzodioxol-5-yl)-1-[(4-tert-butylphenyl)methyl]pyrazole has a molecular weight of 334.42 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[(4-tert-butylphenyl)methyl]pyrazole is sourced from PubChem (CID 1481718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).