1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrazol-1-ylpropan-1-one

C22H30N4O2 — CID 91910574

IUPAC1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrazol-1-ylpropan-1-one
SMILESO=C(CCn1cccn1)N1CCC2(CC1)CN(Cc1ccccc1)CC2CO
InChIInChI=1S/C22H30N4O2/c27-17-20-16-24(15-19-5-2-1-3-6-19)18-22(20)8-13-25(14-9-22)21(28)7-12-26-11-4-10-23-26/h1-6,10-11,20,27H,7-9,12-18H2
InChIKeyAZBAIUSXFVIRKM-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.01
Rot. Bonds6

About 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrazol-1-ylpropan-1-one

1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 91910574) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrazol-1-ylpropan-1-one
PubChem CID91910574
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrazol-1-ylpropan-1-one
SMILESO=C(CCn1cccn1)N1CCC2(CC1)CN(Cc1ccccc1)CC2CO
InChIInChI=1S/C22H30N4O2/c27-17-20-16-24(15-19-5-2-1-3-6-19)18-22(20)8-13-25(14-9-22)21(28)7-12-26-11-4-10-23-26/h1-6,10-11,20,27H,7-9,12-18H2
InChIKeyAZBAIUSXFVIRKM-UHFFFAOYSA-N
XLogP2.01
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-{1-benzyl-4-[3-(1H-pyrazol-1-yl)propyl]-2-piperazinyl}ethanol
CID 16191842
[1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-(2-methylbenzyl)-3-piperidinyl]methanol
CID 24792092
1-methyl-2-oxo-8-[3-(1H-pyrazol-1-ylmethyl)benzyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72893629
1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl]-3-(4-methyl-1H-pyrazol-1-yl)-1-propanone
CID 91922252
1-[(3S,4R)-3-(methoxymethyl)-4-(4-pyridyl)tetrahydro-1H-pyrrol-1-yl]-3-(1H-pyrazol-1-yl)-1-propanone
CID 110202679
1-[2-(3,4-Difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 128985680
[1-[3-(1H-pyrazol-1-ylmethyl)benzyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
CID 91795426
[2-Benzyl-8-(1-methyl-1H-pyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-4-YL]methanol
CID 91910420
[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](1-ethyl-5-methyl-1H-pyrazol-4-yl)methanone
CID 91910575
[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](1-ethyl-1H-pyrazol-4-yl)methanone
CID 91922251
N-[1-Benzyl-4-(hydroxymethyl)pyrrolidin-3-YL]-3-(4-methyl-1H-pyrazol-1-YL)propanamide
CID 110202464
1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 110202718

Frequently Asked Questions

What is the IUPAC name of 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrazol-1-ylpropan-1-one (CID 91910574) is 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrazol-1-ylpropan-1-one is O=C(CCn1cccn1)N1CCC2(CC1)CN(Cc1ccccc1)CC2CO.
What is the InChIKey of 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrazol-1-ylpropan-1-one?
The InChIKey is AZBAIUSXFVIRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c27-17-20-16-24(15-19-5-2-1-3-6-19)18-22(20)8-13-25(14-9-22)21(28)7-12-26-11-4-10-23-26/h1-6,10-11,20,27H,7-9,12-18H2.
What are the key properties of 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrazol-1-ylpropan-1-one?
1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 382.51 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 91910574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).