4-(1,3-benzodioxol-5-yl)-1-methyl-3-(2-methylbutyl)pyrazol-5-amine

C16H21N3O2 — CID 114875014

IUPAC4-(1,3-benzodioxol-5-yl)-1-methyl-3-(2-methylbutyl)pyrazol-5-amine
SMILESCCC(C)Cc1nn(C)c(N)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C16H21N3O2/c1-4-10(2)7-12-15(16(17)19(3)18-12)11-5-6-13-14(8-11)21-9-20-13/h5-6,8,10H,4,7,9,17H2,1-3H3
InChIKeyOESJYEQMMQKQOS-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.99
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-1-methyl-3-(2-methylbutyl)pyrazol-5-amine

4-(1,3-benzodioxol-5-yl)-1-methyl-3-(2-methylbutyl)pyrazol-5-amine (PubChem CID 114875014) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-methyl-3-(2-methylbutyl)pyrazol-5-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-methyl-3-(2-methylbutyl)pyrazol-5-amine
PubChem CID114875014
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-methyl-3-(2-methylbutyl)pyrazol-5-amine
SMILESCCC(C)Cc1nn(C)c(N)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C16H21N3O2/c1-4-10(2)7-12-15(16(17)19(3)18-12)11-5-6-13-14(8-11)21-9-20-13/h5-6,8,10H,4,7,9,17H2,1-3H3
InChIKeyOESJYEQMMQKQOS-UHFFFAOYSA-N
XLogP2.99
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-3-propylpyrazol-5-amine
CID 43336721
3-(1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 43158870
3-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-5-amine
CID 43336723
4-(1,3-benzodioxol-5-yl)-2-methyl-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669156
4-(1,3-benzodioxol-5-yl)-3-hexyl-1,2-oxazol-5-amine
CID 114753024
2-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]ethanamine
CID 82478930
5-amino-3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)pyrazole-4-carbaldehyde
CID 82360731
5-N-(1,3-benzodioxol-5-yl)-1-methyl-3-propylpyrazole-4,5-diamine
CID 66017475
2-[5-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazol-3-yl]-N-methylethanamine
CID 84611467
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]butanoate
CID 7663599
5-(1,3-benzodioxol-5-yl)-N-[(2R)-butan-2-yl]-1,2-oxazole-3-carboxamide
CID 41098515
4-(1,3-benzodioxol-5-yl)-5-(5-chlorofuran-2-yl)-1,2-oxazol-3-amine
CID 106690658

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-methyl-3-(2-methylbutyl)pyrazol-5-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-methyl-3-(2-methylbutyl)pyrazol-5-amine (CID 114875014) is 4-(1,3-benzodioxol-5-yl)-1-methyl-3-(2-methylbutyl)pyrazol-5-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-methyl-3-(2-methylbutyl)pyrazol-5-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-methyl-3-(2-methylbutyl)pyrazol-5-amine is CCC(C)Cc1nn(C)c(N)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-methyl-3-(2-methylbutyl)pyrazol-5-amine?
The InChIKey is OESJYEQMMQKQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-10(2)7-12-15(16(17)19(3)18-12)11-5-6-13-14(8-11)21-9-20-13/h5-6,8,10H,4,7,9,17H2,1-3H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-methyl-3-(2-methylbutyl)pyrazol-5-amine?
4-(1,3-benzodioxol-5-yl)-1-methyl-3-(2-methylbutyl)pyrazol-5-amine has a molecular weight of 287.36 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1-methyl-3-(2-methylbutyl)pyrazol-5-amine is sourced from PubChem (CID 114875014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).