1-methyl-5-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylpyrazole-4,5-diamine

C16H29N5 — CID 66011954

IUPAC1-methyl-5-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylpyrazole-4,5-diamine
SMILESCC(C)c1nn(C)c(NC2CC3CCCC(C2)N3C)c1N
InChIInChI=1S/C16H29N5/c1-10(2)15-14(17)16(21(4)19-15)18-11-8-12-6-5-7-13(9-11)20(12)3/h10-13,18H,5-9,17H2,1-4H3
InChIKeyMLYMJPQQICHQMY-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.55
Rot. Bonds3

About 1-methyl-5-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylpyrazole-4,5-diamine

1-methyl-5-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylpyrazole-4,5-diamine (PubChem CID 66011954) has the molecular formula C16H29N5 and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-methyl-5-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylpyrazole-4,5-diamine.

Molecular Properties

Compound Name1-methyl-5-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylpyrazole-4,5-diamine
PubChem CID66011954
Molecular FormulaC16H29N5
Molecular Weight291.44 g/mol
Exact Mass291.24
IUPAC Name1-methyl-5-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylpyrazole-4,5-diamine
SMILESCC(C)c1nn(C)c(NC2CC3CCCC(C2)N3C)c1N
InChIInChI=1S/C16H29N5/c1-10(2)15-14(17)16(21(4)19-15)18-11-8-12-6-5-7-13(9-11)20(12)3/h10-13,18H,5-9,17H2,1-4H3
InChIKeyMLYMJPQQICHQMY-UHFFFAOYSA-N
XLogP2.55
TPSA59.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.55
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-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylpyrazole-4,5-diamine?
The IUPAC name of 1-methyl-5-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylpyrazole-4,5-diamine (CID 66011954) is 1-methyl-5-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylpyrazole-4,5-diamine.
What is the SMILES notation for 1-methyl-5-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylpyrazole-4,5-diamine?
The canonical SMILES for 1-methyl-5-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylpyrazole-4,5-diamine is CC(C)c1nn(C)c(NC2CC3CCCC(C2)N3C)c1N.
What is the InChIKey of 1-methyl-5-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylpyrazole-4,5-diamine?
The InChIKey is MLYMJPQQICHQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5/c1-10(2)15-14(17)16(21(4)19-15)18-11-8-12-6-5-7-13(9-11)20(12)3/h10-13,18H,5-9,17H2,1-4H3.
What are the key properties of 1-methyl-5-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylpyrazole-4,5-diamine?
1-methyl-5-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylpyrazole-4,5-diamine has a molecular weight of 291.44 g/mol, XLogP of 2.55, 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-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylpyrazole-4,5-diamine is sourced from PubChem (CID 66011954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).