(1R,5S)-3-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C20H24N4O3 — CID 133132481

IUPAC(1R,5S)-3-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1cc(=O)n(-c3ccccc3)[nH]1)C2
InChIInChI=1S/C20H24N4O3/c1-2-10-23-16-9-8-14(19(23)26)12-22(13-16)20(27)17-11-18(25)24(21-17)15-6-4-3-5-7-15/h3-7,11,14,16,21H,2,8-10,12-13H2,1H3/t14-,16+/m1/s1
InChIKeyKRKNCEROQOSTHU-ZBFHGGJFSA-N
MW368.44 g/mol
LogP1.64
Rot. Bonds4

About (1R,5S)-3-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133132481) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is (1R,5S)-3-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133132481
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name(1R,5S)-3-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1cc(=O)n(-c3ccccc3)[nH]1)C2
InChIInChI=1S/C20H24N4O3/c1-2-10-23-16-9-8-14(19(23)26)12-22(13-16)20(27)17-11-18(25)24(21-17)15-6-4-3-5-7-15/h3-7,11,14,16,21H,2,8-10,12-13H2,1H3/t14-,16+/m1/s1
InChIKeyKRKNCEROQOSTHU-ZBFHGGJFSA-N
XLogP1.64
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-3-(4-phenylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70711864
(1R,5S)-3-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133118072
(1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70721556
(1S,5R)-3-(4-chlorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70737513
(1R,5S)-6-propyl-3-[2-(2H-tetrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133126072
(1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70759785
5-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
CID 155912436
(1S,5R)-3-(2-methyl-4-phenylpyrimidine-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 77094331
(1R,5S)-3-(5-ethylsulfanylthiophene-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129092
(1S,5R)-6-propyl-3-[4-(1H-pyrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74237540
(1S,5R)-3-(2,8-dimethylquinoline-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70749102
(1R,5S)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133113638

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133132481) is (1R,5S)-3-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1cc(=O)n(-c3ccccc3)[nH]1)C2.
What is the InChIKey of (1R,5S)-3-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is KRKNCEROQOSTHU-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-2-10-23-16-9-8-14(19(23)26)12-22(13-16)20(27)17-11-18(25)24(21-17)15-6-4-3-5-7-15/h3-7,11,14,16,21H,2,8-10,12-13H2,1H3/t14-,16+/m1/s1.
What are the key properties of (1R,5S)-3-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 368.44 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133132481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).