1-[4-[1-(2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]piperazin-1-yl]ethanone;ethane

C18H31N5O — CID 166542535

IUPAC1-[4-[1-(2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]piperazin-1-yl]ethanone;ethane
SMILESCC.CC(=O)N1CCN(c2cc(C)n(C3CC4(CNC4)C3)n2)CC1
InChIInChI=1S/C16H25N5O.C2H6/c1-12-7-15(20-5-3-19(4-6-20)13(2)22)18-21(12)14-8-16(9-14)10-17-11-16;1-2/h7,14,17H,3-6,8-11H2,1-2H3;1-2H3
InChIKeyYQVYXOCZVOWEJY-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.81
Rot. Bonds2

About 1-[4-[1-(2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]piperazin-1-yl]ethanone;ethane

1-[4-[1-(2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]piperazin-1-yl]ethanone;ethane (PubChem CID 166542535) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[4-[1-(2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]piperazin-1-yl]ethanone;ethane.

Molecular Properties

Compound Name1-[4-[1-(2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]piperazin-1-yl]ethanone;ethane
PubChem CID166542535
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name1-[4-[1-(2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]piperazin-1-yl]ethanone;ethane
SMILESCC.CC(=O)N1CCN(c2cc(C)n(C3CC4(CNC4)C3)n2)CC1
InChIInChI=1S/C16H25N5O.C2H6/c1-12-7-15(20-5-3-19(4-6-20)13(2)22)18-21(12)14-8-16(9-14)10-17-11-16;1-2/h7,14,17H,3-6,8-11H2,1-2H3;1-2H3
InChIKeyYQVYXOCZVOWEJY-UHFFFAOYSA-N
XLogP1.81
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-[3-(2,2-dimethyl-4-morpholin-4-ylpiperidin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543539
tert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543652
1-[4-[2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 4974832
CID 166543608
CID 166543608
1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 110390732
1-[(3S)-3-[4-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]-4-methylpiperazin-1-yl]ethanone
CID 95827559
4-(4-acetylpiperazin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 137008940
tert-butyl 4-[3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265058
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
tert-butyl 6-[3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethylpyrrolidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543106
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873
1-[4-(3-methylquinolin-2-yl)piperazin-1-yl]ethanone
CID 110644990

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]piperazin-1-yl]ethanone;ethane?
The IUPAC name of 1-[4-[1-(2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]piperazin-1-yl]ethanone;ethane (CID 166542535) is 1-[4-[1-(2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]piperazin-1-yl]ethanone;ethane.
What is the SMILES notation for 1-[4-[1-(2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]piperazin-1-yl]ethanone;ethane?
The canonical SMILES for 1-[4-[1-(2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]piperazin-1-yl]ethanone;ethane is CC.CC(=O)N1CCN(c2cc(C)n(C3CC4(CNC4)C3)n2)CC1.
What is the InChIKey of 1-[4-[1-(2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]piperazin-1-yl]ethanone;ethane?
The InChIKey is YQVYXOCZVOWEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O.C2H6/c1-12-7-15(20-5-3-19(4-6-20)13(2)22)18-21(12)14-8-16(9-14)10-17-11-16;1-2/h7,14,17H,3-6,8-11H2,1-2H3;1-2H3.
What are the key properties of 1-[4-[1-(2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]piperazin-1-yl]ethanone;ethane?
1-[4-[1-(2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]piperazin-1-yl]ethanone;ethane has a molecular weight of 333.48 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]piperazin-1-yl]ethanone;ethane is sourced from PubChem (CID 166542535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).