1-[(1S,5R)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

C17H26N4O2 — CID 74240802

IUPAC1-[(1S,5R)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1cc(CC(C)C)[nH]n1)C2
InChIInChI=1S/C17H26N4O2/c1-11(2)6-14-7-16(19-18-14)17(23)21-9-13-4-5-15(21)10-20(8-13)12(3)22/h7,11,13,15H,4-6,8-10H2,1-3H3,(H,18,19)/t13-,15+/m0/s1
InChIKeyWUOYYNWATCGOCR-DZGCQCFKSA-N
MW318.42 g/mol
LogP1.69
Rot. Bonds3

About 1-[(1S,5R)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

1-[(1S,5R)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (PubChem CID 74240802) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(1S,5R)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
PubChem CID74240802
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name1-[(1S,5R)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1cc(CC(C)C)[nH]n1)C2
InChIInChI=1S/C17H26N4O2/c1-11(2)6-14-7-16(19-18-14)17(23)21-9-13-4-5-15(21)10-20(8-13)12(3)22/h7,11,13,15H,4-6,8-10H2,1-3H3,(H,18,19)/t13-,15+/m0/s1
InChIKeyWUOYYNWATCGOCR-DZGCQCFKSA-N
XLogP1.69
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The IUPAC name of 1-[(1S,5R)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (CID 74240802) is 1-[(1S,5R)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,5R)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,5R)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is CC(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1cc(CC(C)C)[nH]n1)C2.
What is the InChIKey of 1-[(1S,5R)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The InChIKey is WUOYYNWATCGOCR-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-11(2)6-14-7-16(19-18-14)17(23)21-9-13-4-5-15(21)10-20(8-13)12(3)22/h7,11,13,15H,4-6,8-10H2,1-3H3,(H,18,19)/t13-,15+/m0/s1.
What are the key properties of 1-[(1S,5R)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
1-[(1S,5R)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone has a molecular weight of 318.42 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is sourced from PubChem (CID 74240802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).