5-N,1,3-trimethyl-5-N-(oxan-4-ylmethyl)pyrazole-4,5-diamine

C12H22N4O — CID 55228543

IUPAC5-N,1,3-trimethyl-5-N-(oxan-4-ylmethyl)pyrazole-4,5-diamine
SMILESCc1nn(C)c(N(C)CC2CCOCC2)c1N
InChIInChI=1S/C12H22N4O/c1-9-11(13)12(16(3)14-9)15(2)8-10-4-6-17-7-5-10/h10H,4-8,13H2,1-3H3
InChIKeyKWJCKRTYFWOTEW-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.17
Rot. Bonds3

About 5-N,1,3-trimethyl-5-N-(oxan-4-ylmethyl)pyrazole-4,5-diamine

5-N,1,3-trimethyl-5-N-(oxan-4-ylmethyl)pyrazole-4,5-diamine (PubChem CID 55228543) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-N,1,3-trimethyl-5-N-(oxan-4-ylmethyl)pyrazole-4,5-diamine.

Molecular Properties

Compound Name5-N,1,3-trimethyl-5-N-(oxan-4-ylmethyl)pyrazole-4,5-diamine
PubChem CID55228543
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name5-N,1,3-trimethyl-5-N-(oxan-4-ylmethyl)pyrazole-4,5-diamine
SMILESCc1nn(C)c(N(C)CC2CCOCC2)c1N
InChIInChI=1S/C12H22N4O/c1-9-11(13)12(16(3)14-9)15(2)8-10-4-6-17-7-5-10/h10H,4-8,13H2,1-3H3
InChIKeyKWJCKRTYFWOTEW-UHFFFAOYSA-N
XLogP1.17
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N,1,3-trimethyl-5-N-(oxan-4-ylmethyl)pyrazole-4,5-diamine?
The IUPAC name of 5-N,1,3-trimethyl-5-N-(oxan-4-ylmethyl)pyrazole-4,5-diamine (CID 55228543) is 5-N,1,3-trimethyl-5-N-(oxan-4-ylmethyl)pyrazole-4,5-diamine.
What is the SMILES notation for 5-N,1,3-trimethyl-5-N-(oxan-4-ylmethyl)pyrazole-4,5-diamine?
The canonical SMILES for 5-N,1,3-trimethyl-5-N-(oxan-4-ylmethyl)pyrazole-4,5-diamine is Cc1nn(C)c(N(C)CC2CCOCC2)c1N.
What is the InChIKey of 5-N,1,3-trimethyl-5-N-(oxan-4-ylmethyl)pyrazole-4,5-diamine?
The InChIKey is KWJCKRTYFWOTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-9-11(13)12(16(3)14-9)15(2)8-10-4-6-17-7-5-10/h10H,4-8,13H2,1-3H3.
What are the key properties of 5-N,1,3-trimethyl-5-N-(oxan-4-ylmethyl)pyrazole-4,5-diamine?
5-N,1,3-trimethyl-5-N-(oxan-4-ylmethyl)pyrazole-4,5-diamine has a molecular weight of 238.33 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,1,3-trimethyl-5-N-(oxan-4-ylmethyl)pyrazole-4,5-diamine is sourced from PubChem (CID 55228543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).