(1S,5R)-6-propyl-3-[4-(1H-pyrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C20H24N4O2 — CID 74237540

IUPAC(1S,5R)-6-propyl-3-[4-(1H-pyrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1ccc(-c3ccn[nH]3)cc1)C2
InChIInChI=1S/C20H24N4O2/c1-2-11-24-17-8-7-16(20(24)26)12-23(13-17)19(25)15-5-3-14(4-6-15)18-9-10-21-22-18/h3-6,9-10,16-17H,2,7-8,11-13H2,1H3,(H,21,22)/t16-,17+/m0/s1
InChIKeyJDFIGPQSZXWSTL-DLBZAZTESA-N
MW352.44 g/mol
LogP2.55
Rot. Bonds4

About (1S,5R)-6-propyl-3-[4-(1H-pyrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-propyl-3-[4-(1H-pyrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 74237540) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (1S,5R)-6-propyl-3-[4-(1H-pyrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-propyl-3-[4-(1H-pyrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID74237540
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name(1S,5R)-6-propyl-3-[4-(1H-pyrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1ccc(-c3ccn[nH]3)cc1)C2
InChIInChI=1S/C20H24N4O2/c1-2-11-24-17-8-7-16(20(24)26)12-23(13-17)19(25)15-5-3-14(4-6-15)18-9-10-21-22-18/h3-6,9-10,16-17H,2,7-8,11-13H2,1H3,(H,21,22)/t16-,17+/m0/s1
InChIKeyJDFIGPQSZXWSTL-DLBZAZTESA-N
XLogP2.55
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R)-3-(4-phenylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70711864
(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
(1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70759785
(1R,5S)-3-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133118072
(1R,5S)-6-propyl-3-[2-(2H-tetrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133126072
[4-(1H-pyrazol-5-yl)phenyl]-(3-pyridin-2-ylazetidin-1-yl)methanone
CID 72897730
(1S,5R)-6-(2-methoxyethyl)-3-(2-pyridin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74231868
(1R,5S)-N-(4-methylphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133127368
(1R,5S)-3-(5-ethylsulfanylthiophene-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133129092
(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-(3-oxo-2-phenyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133132481

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-propyl-3-[4-(1H-pyrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-propyl-3-[4-(1H-pyrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 74237540) is (1S,5R)-6-propyl-3-[4-(1H-pyrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-propyl-3-[4-(1H-pyrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-propyl-3-[4-(1H-pyrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is CCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1ccc(-c3ccn[nH]3)cc1)C2.
What is the InChIKey of (1S,5R)-6-propyl-3-[4-(1H-pyrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is JDFIGPQSZXWSTL-DLBZAZTESA-N. The full InChI is InChI=1S/C20H24N4O2/c1-2-11-24-17-8-7-16(20(24)26)12-23(13-17)19(25)15-5-3-14(4-6-15)18-9-10-21-22-18/h3-6,9-10,16-17H,2,7-8,11-13H2,1H3,(H,21,22)/t16-,17+/m0/s1.
What are the key properties of (1S,5R)-6-propyl-3-[4-(1H-pyrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-propyl-3-[4-(1H-pyrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 352.44 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-propyl-3-[4-(1H-pyrazol-5-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 74237540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).