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

C20H25ClN4O — CID 70779972

IUPAC(1S,5R)-3-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cnn(-c3cccc(Cl)c3)c1)C2
InChIInChI=1S/C20H25ClN4O/c1-2-8-24-19-7-6-16(20(24)26)13-23(14-19)11-15-10-22-25(12-15)18-5-3-4-17(21)9-18/h3-5,9-10,12,16,19H,2,6-8,11,13-14H2,1H3/t16-,19+/m0/s1
InChIKeySIUXNNGZRHXGHB-QFBILLFUSA-N
MW372.90 g/mol
LogP3.36
Rot. Bonds5

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

(1S,5R)-3-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70779972) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is (1S,5R)-3-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70779972
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name(1S,5R)-3-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cnn(-c3cccc(Cl)c3)c1)C2
InChIInChI=1S/C20H25ClN4O/c1-2-8-24-19-7-6-16(20(24)26)13-23(14-19)11-15-10-22-25(12-15)18-5-3-4-17(21)9-18/h3-5,9-10,12,16,19H,2,6-8,11,13-14H2,1H3/t16-,19+/m0/s1
InChIKeySIUXNNGZRHXGHB-QFBILLFUSA-N
XLogP3.36
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S)-6-methyl-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133135414
(1R,5S)-3-[(2,3-dichloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133121677
(4S,9aR)-8-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134696694
(1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133130257
(1S,5R)-3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70731886
N-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]cyclopropanamine
CID 61270362
(1S,5R)-6-(3-methylbut-2-enyl)-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72881211
(1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70729444
(7R,9aR)-2-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461069
(2R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]azetidine-2-carboxylic acid
CID 124851906
(1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 135092248
(1S,5R)-6-propyl-3-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 135096049

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70779972) is (1S,5R)-3-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CCCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cnn(-c3cccc(Cl)c3)c1)C2.
What is the InChIKey of (1S,5R)-3-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is SIUXNNGZRHXGHB-QFBILLFUSA-N. The full InChI is InChI=1S/C20H25ClN4O/c1-2-8-24-19-7-6-16(20(24)26)13-23(14-19)11-15-10-22-25(12-15)18-5-3-4-17(21)9-18/h3-5,9-10,12,16,19H,2,6-8,11,13-14H2,1H3/t16-,19+/m0/s1.
What are the key properties of (1S,5R)-3-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 372.90 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70779972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).