1-benzyl-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]piperidin-2-one

C21H30N4O — CID 158321054

IUPAC1-benzyl-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]piperidin-2-one
SMILESCCCCN(C)Cc1cn[nH]c1C1CCC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C21H30N4O/c1-3-4-12-24(2)15-19-13-22-23-21(19)18-10-11-20(26)25(16-18)14-17-8-6-5-7-9-17/h5-9,13,18H,3-4,10-12,14-16H2,1-2H3,(H,22,23)
InChIKeyGOVVRQXTLQZSEW-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.55
Rot. Bonds8

About 1-benzyl-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]piperidin-2-one

1-benzyl-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]piperidin-2-one (PubChem CID 158321054) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-benzyl-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]piperidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]piperidin-2-one
PubChem CID158321054
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name1-benzyl-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]piperidin-2-one
SMILESCCCCN(C)Cc1cn[nH]c1C1CCC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C21H30N4O/c1-3-4-12-24(2)15-19-13-22-23-21(19)18-10-11-20(26)25(16-18)14-17-8-6-5-7-9-17/h5-9,13,18H,3-4,10-12,14-16H2,1-2H3,(H,22,23)
InChIKeyGOVVRQXTLQZSEW-UHFFFAOYSA-N
XLogP3.55
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-1-benzyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-2-one
CID 155130038
2-benzyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-1-one
CID 118688383
N-[[5-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 149172491
N-[[5-[3,5-bis(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 148868841
(5S)-1-benzyl-5-(dibenzylamino)piperidin-2-one
CID 10691445
N-benzyl-5-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
CID 95805298
(6R)-1-benzyl-4-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol
CID 97435583
(5S)-1-benzyl-5-[(1S)-1-hydroxyethyl]piperidin-2-one
CID 122231032
2-[2-(1-benzyl-5-oxopyrrolidin-3-yl)benzimidazol-1-yl]-N-butyl-N-methylacetamide
CID 17005510
N-[[5-[3-benzyl-2-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 159159895
(5R)-5-[benzyl(butyl)amino]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one
CID 26402647
4-[[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyridine
CID 129132920

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]piperidin-2-one?
The IUPAC name of 1-benzyl-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]piperidin-2-one (CID 158321054) is 1-benzyl-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]piperidin-2-one.
What is the SMILES notation for 1-benzyl-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]piperidin-2-one?
The canonical SMILES for 1-benzyl-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]piperidin-2-one is CCCCN(C)Cc1cn[nH]c1C1CCC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]piperidin-2-one?
The InChIKey is GOVVRQXTLQZSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-3-4-12-24(2)15-19-13-22-23-21(19)18-10-11-20(26)25(16-18)14-17-8-6-5-7-9-17/h5-9,13,18H,3-4,10-12,14-16H2,1-2H3,(H,22,23).
What are the key properties of 1-benzyl-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]piperidin-2-one?
1-benzyl-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]piperidin-2-one has a molecular weight of 354.50 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]piperidin-2-one is sourced from PubChem (CID 158321054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).