(1S,5R)-3-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

C19H24N4O — CID 77089415

IUPAC(1S,5R)-3-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1ccc(-c2[nH]ncc2CN2C[C@@H]3CCC[C@H](C2)C(=O)N3)cc1
InChIInChI=1S/C19H24N4O/c1-13-5-7-14(8-6-13)18-16(9-20-22-18)11-23-10-15-3-2-4-17(12-23)21-19(15)24/h5-9,15,17H,2-4,10-12H2,1H3,(H,20,22)(H,21,24)/t15-,17+/m1/s1
InChIKeyMSDSEVZPKZWBRC-WBVHZDCISA-N
MW324.43 g/mol
LogP2.49
Rot. Bonds3

About (1S,5R)-3-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-3-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 77089415) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is (1S,5R)-3-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-3-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID77089415
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name(1S,5R)-3-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1ccc(-c2[nH]ncc2CN2C[C@@H]3CCC[C@H](C2)C(=O)N3)cc1
InChIInChI=1S/C19H24N4O/c1-13-5-7-14(8-6-13)18-16(9-20-22-18)11-23-10-15-3-2-4-17(12-23)21-19(15)24/h5-9,15,17H,2-4,10-12H2,1H3,(H,20,22)(H,21,24)/t15-,17+/m1/s1
InChIKeyMSDSEVZPKZWBRC-WBVHZDCISA-N
XLogP2.49
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-[[(3R)-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methyl]piperazine
CID 99945758
2-[4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]ethanol
CID 110882554
2-cyclohexyl-6-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911297
ethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
CID 41315370
ethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
CID 41244131
3-(1,3-benzodioxol-5-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one
CID 156608737
[(3S)-3-fluoro-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 164638115
3-(4-fluorophenyl)-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]azetidin-3-ol
CID 126799650
1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-thiophen-2-ylazepane
CID 46366465
1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxamide
CID 4528395
1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125464
6-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942850

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-3-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[3.3.2]decan-10-one (CID 77089415) is (1S,5R)-3-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-3-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-3-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[3.3.2]decan-10-one is Cc1ccc(-c2[nH]ncc2CN2C[C@@H]3CCC[C@H](C2)C(=O)N3)cc1.
What is the InChIKey of (1S,5R)-3-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is MSDSEVZPKZWBRC-WBVHZDCISA-N. The full InChI is InChI=1S/C19H24N4O/c1-13-5-7-14(8-6-13)18-16(9-20-22-18)11-23-10-15-3-2-4-17(12-23)21-19(15)24/h5-9,15,17H,2-4,10-12H2,1H3,(H,20,22)(H,21,24)/t15-,17+/m1/s1.
What are the key properties of (1S,5R)-3-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-3-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 324.43 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-3,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 77089415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).