(1R,5S)-3-(3-amino-1H-pyrazole-5-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C16H23N5O2 — CID 133119748

IUPAC(1R,5S)-3-(3-amino-1H-pyrazole-5-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESNc1cc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3=O)[nH]n1
InChIInChI=1S/C16H23N5O2/c17-14-6-13(18-19-14)16(23)20-8-11-4-5-12(9-20)21(15(11)22)7-10-2-1-3-10/h6,10-12H,1-5,7-9H2,(H3,17,18,19)/t11-,12+/m1/s1
InChIKeyYRAUBHLJDBLFKV-NEPJUHHUSA-N
MW317.39 g/mol
LogP0.86
Rot. Bonds3

About (1R,5S)-3-(3-amino-1H-pyrazole-5-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-(3-amino-1H-pyrazole-5-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133119748) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is (1R,5S)-3-(3-amino-1H-pyrazole-5-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-(3-amino-1H-pyrazole-5-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133119748
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name(1R,5S)-3-(3-amino-1H-pyrazole-5-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESNc1cc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3=O)[nH]n1
InChIInChI=1S/C16H23N5O2/c17-14-6-13(18-19-14)16(23)20-8-11-4-5-12(9-20)21(15(11)22)7-10-2-1-3-10/h6,10-12H,1-5,7-9H2,(H3,17,18,19)/t11-,12+/m1/s1
InChIKeyYRAUBHLJDBLFKV-NEPJUHHUSA-N
XLogP0.86
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(3-amino-1H-pyrazole-5-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-(3-amino-1H-pyrazole-5-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133119748) is (1R,5S)-3-(3-amino-1H-pyrazole-5-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-(3-amino-1H-pyrazole-5-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-(3-amino-1H-pyrazole-5-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is Nc1cc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3=O)[nH]n1.
What is the InChIKey of (1R,5S)-3-(3-amino-1H-pyrazole-5-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is YRAUBHLJDBLFKV-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H23N5O2/c17-14-6-13(18-19-14)16(23)20-8-11-4-5-12(9-20)21(15(11)22)7-10-2-1-3-10/h6,10-12H,1-5,7-9H2,(H3,17,18,19)/t11-,12+/m1/s1.
What are the key properties of (1R,5S)-3-(3-amino-1H-pyrazole-5-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-(3-amino-1H-pyrazole-5-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 317.39 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(3-amino-1H-pyrazole-5-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133119748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).