3-(4-methyl-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazole

C12H9F3N2O2 — CID 140973764

IUPAC3-(4-methyl-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCc1c(-c2cc(C(F)(F)F)[nH]n2)ccc2c1OCO2
InChIInChI=1S/C12H9F3N2O2/c1-6-7(2-3-9-11(6)19-5-18-9)8-4-10(17-16-8)12(13,14)15/h2-4H,5H2,1H3,(H,16,17)
InChIKeyQGQKJALWBHSADF-UHFFFAOYSA-N
MW270.21 g/mol
LogP3.13
Rot. Bonds1

About 3-(4-methyl-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazole

3-(4-methyl-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 140973764) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 3-(4-methyl-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(4-methyl-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID140973764
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name3-(4-methyl-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCc1c(-c2cc(C(F)(F)F)[nH]n2)ccc2c1OCO2
InChIInChI=1S/C12H9F3N2O2/c1-6-7(2-3-9-11(6)19-5-18-9)8-4-10(17-16-8)12(13,14)15/h2-4H,5H2,1H3,(H,16,17)
InChIKeyQGQKJALWBHSADF-UHFFFAOYSA-N
XLogP3.13
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-methyl-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-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

Related Compounds

1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine
CID 117334125
4,5-dimethyl-1,3-benzodioxole
CID 12958464
5-(4-methyl-1,3-benzodioxol-5-yl)-1-(4-sulfinamoyloxyphenyl)-3-(trifluoromethyl)pyrazole
CID 22086571
3-(1,3-benzodioxol-5-yl)-5-(2-methylbutan-2-yl)-1H-pyrazole
CID 145145385
1-methyl-5-(4-methyl-1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid
CID 117404407
6-methylcyclobuta[g][1,3]benzodioxole
CID 19761193
5-(6,7-dimethyl-1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 117334141
4-[4-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylbenzene-1,3-diol
CID 135949578
N,N-bis(4-methylphenyl)-2,6-bis[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridin-4-amine
CID 126729548
4-(4-methoxy-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine
CID 117337608
5-methoxy-4-methyl-1,3-benzodioxole;5-methoxy-6-methyl-1,3-benzodioxole
CID 158028962
7-methyl-6H-[1,3]dioxolo[4,5-e]benzimidazole
CID 134174901

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-(4-methyl-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazole (CID 140973764) is 3-(4-methyl-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-(4-methyl-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-(4-methyl-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazole is Cc1c(-c2cc(C(F)(F)F)[nH]n2)ccc2c1OCO2.
What is the InChIKey of 3-(4-methyl-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is QGQKJALWBHSADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-6-7(2-3-9-11(6)19-5-18-9)8-4-10(17-16-8)12(13,14)15/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 3-(4-methyl-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazole?
3-(4-methyl-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 270.21 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 140973764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).