3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone;hydrochloride

C15H25ClN4O — CID 119636614

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone;hydrochloride
SMILESCC(C)c1cc(C(=O)N2CCC3CCC(C2)N3)nn1C.Cl
InChIInChI=1S/C15H24N4O.ClH/c1-10(2)14-8-13(17-18(14)3)15(20)19-7-6-11-4-5-12(9-19)16-11;/h8,10-12,16H,4-7,9H2,1-3H3;1H
InChIKeyWRLXIMVLZFFOBP-UHFFFAOYSA-N
MW312.85 g/mol
LogP1.93
Rot. Bonds2

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone;hydrochloride

3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone;hydrochloride (PubChem CID 119636614) has the molecular formula C15H25ClN4O and a molecular weight of 312.85 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone;hydrochloride
PubChem CID119636614
Molecular FormulaC15H25ClN4O
Molecular Weight312.85 g/mol
Exact Mass312.17
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone;hydrochloride
SMILESCC(C)c1cc(C(=O)N2CCC3CCC(C2)N3)nn1C.Cl
InChIInChI=1S/C15H24N4O.ClH/c1-10(2)14-8-13(17-18(14)3)15(20)19-7-6-11-4-5-12(9-19)16-11;/h8,10-12,16H,4-7,9H2,1-3H3;1H
InChIKeyWRLXIMVLZFFOBP-UHFFFAOYSA-N
XLogP1.93
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.85
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone;hydrochloride?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone;hydrochloride (CID 119636614) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone;hydrochloride.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone;hydrochloride?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone;hydrochloride is CC(C)c1cc(C(=O)N2CCC3CCC(C2)N3)nn1C.Cl.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone;hydrochloride?
The InChIKey is WRLXIMVLZFFOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O.ClH/c1-10(2)14-8-13(17-18(14)3)15(20)19-7-6-11-4-5-12(9-19)16-11;/h8,10-12,16H,4-7,9H2,1-3H3;1H.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone;hydrochloride?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone;hydrochloride has a molecular weight of 312.85 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119636614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).