1-methyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-propan-2-ylpyrazole-4,5-diamine

C13H22N4O — CID 80714459

IUPAC1-methyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-propan-2-ylpyrazole-4,5-diamine
SMILESCC(C)c1nn(C)c(NC2CC3CCC2O3)c1N
InChIInChI=1S/C13H22N4O/c1-7(2)12-11(14)13(17(3)16-12)15-9-6-8-4-5-10(9)18-8/h7-10,15H,4-6,14H2,1-3H3
InChIKeyDXDMVZPKRYUSQG-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.86
Rot. Bonds3

About 1-methyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-propan-2-ylpyrazole-4,5-diamine

1-methyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-propan-2-ylpyrazole-4,5-diamine (PubChem CID 80714459) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-methyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-propan-2-ylpyrazole-4,5-diamine.

Molecular Properties

Compound Name1-methyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-propan-2-ylpyrazole-4,5-diamine
PubChem CID80714459
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-methyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-propan-2-ylpyrazole-4,5-diamine
SMILESCC(C)c1nn(C)c(NC2CC3CCC2O3)c1N
InChIInChI=1S/C13H22N4O/c1-7(2)12-11(14)13(17(3)16-12)15-9-6-8-4-5-10(9)18-8/h7-10,15H,4-6,14H2,1-3H3
InChIKeyDXDMVZPKRYUSQG-UHFFFAOYSA-N
XLogP1.86
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-propan-2-ylpyrazole-4,5-diamine?
The IUPAC name of 1-methyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-propan-2-ylpyrazole-4,5-diamine (CID 80714459) is 1-methyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-propan-2-ylpyrazole-4,5-diamine.
What is the SMILES notation for 1-methyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-propan-2-ylpyrazole-4,5-diamine?
The canonical SMILES for 1-methyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-propan-2-ylpyrazole-4,5-diamine is CC(C)c1nn(C)c(NC2CC3CCC2O3)c1N.
What is the InChIKey of 1-methyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-propan-2-ylpyrazole-4,5-diamine?
The InChIKey is DXDMVZPKRYUSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-7(2)12-11(14)13(17(3)16-12)15-9-6-8-4-5-10(9)18-8/h7-10,15H,4-6,14H2,1-3H3.
What are the key properties of 1-methyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-propan-2-ylpyrazole-4,5-diamine?
1-methyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-propan-2-ylpyrazole-4,5-diamine has a molecular weight of 250.35 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-propan-2-ylpyrazole-4,5-diamine is sourced from PubChem (CID 80714459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).