2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone

C21H36N4O2 — CID 126804105

IUPAC2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N1CCC[C@H](CN2CCOCC2)C1
InChIInChI=1S/C21H36N4O2/c1-16(2)13-25-18(4)20(17(3)22-25)12-21(26)24-7-5-6-19(15-24)14-23-8-10-27-11-9-23/h16,19H,5-15H2,1-4H3/t19-/m1/s1
InChIKeyNGQSAFNIXXRRTF-LJQANCHMSA-N
MW376.55 g/mol
LogP2.27
Rot. Bonds6

About 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone

2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 126804105) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
PubChem CID126804105
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N1CCC[C@H](CN2CCOCC2)C1
InChIInChI=1S/C21H36N4O2/c1-16(2)13-25-18(4)20(17(3)22-25)12-21(26)24-7-5-6-19(15-24)14-23-8-10-27-11-9-23/h16,19H,5-15H2,1-4H3/t19-/m1/s1
InChIKeyNGQSAFNIXXRRTF-LJQANCHMSA-N
XLogP2.27
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid
CID 154840516
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 134012929
(2R)-4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 125153148
1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 47049895
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 134061745
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95736411
1-[4-(1-aminoethyl)piperidin-1-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 119519183
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124687726
(2R)-2-amino-1-[3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 119875808
1-[4-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021675
4-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 126446645
2-(azepan-1-yl)-1-[3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 131914309

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone (CID 126804105) is 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone is Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCC[C@H](CN2CCOCC2)C1.
What is the InChIKey of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is NGQSAFNIXXRRTF-LJQANCHMSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-16(2)13-25-18(4)20(17(3)22-25)12-21(26)24-7-5-6-19(15-24)14-23-8-10-27-11-9-23/h16,19H,5-15H2,1-4H3/t19-/m1/s1.
What are the key properties of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone?
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 376.55 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 126804105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).