8-[2-(4-chloropyrazol-1-yl)ethyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

C18H29ClN4O2 — CID 70786934

IUPAC8-[2-(4-chloropyrazol-1-yl)ethyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1CC2(CCCN(CCn3cc(Cl)cn3)C2)CCC1=O
InChIInChI=1S/C18H29ClN4O2/c1-25-11-3-8-22-15-18(6-4-17(22)24)5-2-7-21(14-18)9-10-23-13-16(19)12-20-23/h12-13H,2-11,14-15H2,1H3
InChIKeyWWSGEJDDEOKOCJ-UHFFFAOYSA-N
MW368.91 g/mol
LogP2.28
Rot. Bonds7

About 8-[2-(4-chloropyrazol-1-yl)ethyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

8-[2-(4-chloropyrazol-1-yl)ethyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70786934) has the molecular formula C18H29ClN4O2 and a molecular weight of 368.91 g/mol. Its IUPAC name is 8-[2-(4-chloropyrazol-1-yl)ethyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name8-[2-(4-chloropyrazol-1-yl)ethyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70786934
Molecular FormulaC18H29ClN4O2
Molecular Weight368.91 g/mol
Exact Mass368.20
IUPAC Name8-[2-(4-chloropyrazol-1-yl)ethyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1CC2(CCCN(CCn3cc(Cl)cn3)C2)CCC1=O
InChIInChI=1S/C18H29ClN4O2/c1-25-11-3-8-22-15-18(6-4-17(22)24)5-2-7-21(14-18)9-10-23-13-16(19)12-20-23/h12-13H,2-11,14-15H2,1H3
InChIKeyWWSGEJDDEOKOCJ-UHFFFAOYSA-N
XLogP2.28
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-cyclopentyl-2,8-diazaspiro[5.5]undecan-3-one
CID 70740860
8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70779868
2-(3-hydroxypropyl)-9-[(4-methyl-1H-pyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72921836
2-(2-methoxyethyl)-9-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72905510
(6R)-2-(2-methoxyethyl)-8-(3-pyrazol-1-ylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96376679
(6R)-8-[3-(4-chloropyrazol-1-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96404314
(6S)-4-[2-(4-chloropyrazol-1-yl)ethyl]-10-ethyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97148945
4-(3-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}propanoyl)morpholine
CID 45194322
9-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70737134
(4aS*,8aR*)-6-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-1-(3-methylbutyl)octahydro-1,6-naphthyridin-2(1H)-one
CID 70741958
2-butyl-8-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70746183
3-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
CID 25370934

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-chloropyrazol-1-yl)ethyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 8-[2-(4-chloropyrazol-1-yl)ethyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70786934) is 8-[2-(4-chloropyrazol-1-yl)ethyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 8-[2-(4-chloropyrazol-1-yl)ethyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 8-[2-(4-chloropyrazol-1-yl)ethyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one is COCCCN1CC2(CCCN(CCn3cc(Cl)cn3)C2)CCC1=O.
What is the InChIKey of 8-[2-(4-chloropyrazol-1-yl)ethyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is WWSGEJDDEOKOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4O2/c1-25-11-3-8-22-15-18(6-4-17(22)24)5-2-7-21(14-18)9-10-23-13-16(19)12-20-23/h12-13H,2-11,14-15H2,1H3.
What are the key properties of 8-[2-(4-chloropyrazol-1-yl)ethyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one?
8-[2-(4-chloropyrazol-1-yl)ethyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 368.91 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-chloropyrazol-1-yl)ethyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70786934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).