3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone

C21H28N4O2 — CID 119638258

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone
SMILESCC(C)COc1cn(-c2ccccc2)nc1C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C21H28N4O2/c1-15(2)14-27-19-13-25(18-6-4-3-5-7-18)23-20(19)21(26)24-11-10-16-8-9-17(12-24)22-16/h3-7,13,15-17,22H,8-12,14H2,1-2H3
InChIKeyPDAHYIWRIDTURT-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.87
Rot. Bonds5

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone (PubChem CID 119638258) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone
PubChem CID119638258
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone
SMILESCC(C)COc1cn(-c2ccccc2)nc1C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C21H28N4O2/c1-15(2)14-27-19-13-25(18-6-4-3-5-7-18)23-20(19)21(26)24-11-10-16-8-9-17(12-24)22-16/h3-7,13,15-17,22H,8-12,14H2,1-2H3
InChIKeyPDAHYIWRIDTURT-UHFFFAOYSA-N
XLogP2.87
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone (CID 119638258) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone is CC(C)COc1cn(-c2ccccc2)nc1C(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone?
The InChIKey is PDAHYIWRIDTURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-15(2)14-27-19-13-25(18-6-4-3-5-7-18)23-20(19)21(26)24-11-10-16-8-9-17(12-24)22-16/h3-7,13,15-17,22H,8-12,14H2,1-2H3.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone has a molecular weight of 368.48 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone is sourced from PubChem (CID 119638258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).