1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine

C12H13N3O2 — CID 117334125

IUPAC1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine
SMILESCc1c(-c2cc(N)n(C)n2)ccc2c1OCO2
InChIInChI=1S/C12H13N3O2/c1-7-8(9-5-11(13)15(2)14-9)3-4-10-12(7)17-6-16-10/h3-5H,6,13H2,1-2H3
InChIKeyDJTGOMHPXYGTIZ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.71
Rot. Bonds1

About 1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine

1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine (PubChem CID 117334125) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine
PubChem CID117334125
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine
SMILESCc1c(-c2cc(N)n(C)n2)ccc2c1OCO2
InChIInChI=1S/C12H13N3O2/c1-7-8(9-5-11(13)15(2)14-9)3-4-10-12(7)17-6-16-10/h3-5H,6,13H2,1-2H3
InChIKeyDJTGOMHPXYGTIZ-UHFFFAOYSA-N
XLogP1.71
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chloro-1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 117382468
3-(7-bromo-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine
CID 117476970
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-5-amine
CID 117375469
3-(1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 43158870
3-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-1-methylpyrazol-5-amine
CID 117421184
1-methyl-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-5-amine
CID 117444365
1-methyl-5-(4-methyl-1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid
CID 117404407
4-(5-amino-1-methylpyrazol-3-yl)-2,3-dimethylphenol
CID 137013104
3-(5-amino-1-methylpyrazol-3-yl)-2,6-dimethylphenol
CID 117309663
3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-1-methylpyrazol-5-amine
CID 117451239
3-(4-methyl-1,3-benzodioxol-5-yl)-5-(trifluoromethyl)-1H-pyrazole
CID 140973764
4-(5-amino-1-methylpyrazol-3-yl)-6-fluoro-1,3-benzodioxol-5-ol
CID 136942160

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine?
The IUPAC name of 1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine (CID 117334125) is 1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine.
What is the SMILES notation for 1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine?
The canonical SMILES for 1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine is Cc1c(-c2cc(N)n(C)n2)ccc2c1OCO2.
What is the InChIKey of 1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine?
The InChIKey is DJTGOMHPXYGTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-7-8(9-5-11(13)15(2)14-9)3-4-10-12(7)17-6-16-10/h3-5H,6,13H2,1-2H3.
What are the key properties of 1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine?
1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine has a molecular weight of 231.25 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methyl-1,3-benzodioxol-5-yl)pyrazol-5-amine is sourced from PubChem (CID 117334125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).