(1R,5S)-6-methyl-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C19H24N4O — CID 133135414

IUPAC(1R,5S)-6-methyl-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1ccccc1-n1cc(CN2C[C@H]3CC[C@@H](C2)N(C)C3=O)cn1
InChIInChI=1S/C19H24N4O/c1-14-5-3-4-6-18(14)23-11-15(9-20-23)10-22-12-16-7-8-17(13-22)21(2)19(16)24/h3-6,9,11,16-17H,7-8,10,12-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyXNDRFXDRRHYUCP-SJORKVTESA-N
MW324.43 g/mol
LogP2.23
Rot. Bonds3

About (1R,5S)-6-methyl-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-methyl-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133135414) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is (1R,5S)-6-methyl-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-methyl-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133135414
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name(1R,5S)-6-methyl-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1ccccc1-n1cc(CN2C[C@H]3CC[C@@H](C2)N(C)C3=O)cn1
InChIInChI=1S/C19H24N4O/c1-14-5-3-4-6-18(14)23-11-15(9-20-23)10-22-12-16-7-8-17(13-22)21(2)19(16)24/h3-6,9,11,16-17H,7-8,10,12-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyXNDRFXDRRHYUCP-SJORKVTESA-N
XLogP2.23
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-3-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70779972
1-(2-methylphenyl)-4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyrazole
CID 166398373
(1R,5S)-6-methyl-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 77082006
(1R,5S)-6-methyl-3-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133127279
(1R,5S)-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135089957
2-[1-(2-methylphenyl)pyrazol-4-yl]ethanamine
CID 82282392
(1S,5R)-6-methyl-3-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72865339
(7S,9aR)-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56852323
N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]propan-2-amine
CID 61271515
N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-1,4-dithiepan-6-amine
CID 131951782
8-methoxy-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-3-azabicyclo[3.2.1]octane
CID 156609533
(7S,9aR)-7-benzyl-2-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56853964

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-methyl-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-methyl-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133135414) is (1R,5S)-6-methyl-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-methyl-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-methyl-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is Cc1ccccc1-n1cc(CN2C[C@H]3CC[C@@H](C2)N(C)C3=O)cn1.
What is the InChIKey of (1R,5S)-6-methyl-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is XNDRFXDRRHYUCP-SJORKVTESA-N. The full InChI is InChI=1S/C19H24N4O/c1-14-5-3-4-6-18(14)23-11-15(9-20-23)10-22-12-16-7-8-17(13-22)21(2)19(16)24/h3-6,9,11,16-17H,7-8,10,12-13H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of (1R,5S)-6-methyl-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-methyl-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 324.43 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-methyl-3-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133135414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).