1-[9-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]ethanone

C21H34N4O — CID 56704217

IUPAC1-[9-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]ethanone
SMILESCC(=O)N1CCC2(CCC(N3CCC(Cn4cccn4)CC3)CC2)CC1
InChIInChI=1S/C21H34N4O/c1-18(26)23-15-9-21(10-16-23)7-3-20(4-8-21)24-13-5-19(6-14-24)17-25-12-2-11-22-25/h2,11-12,19-20H,3-10,13-17H2,1H3
InChIKeyKDDHJVRJRKIFAR-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.17
Rot. Bonds3

About 1-[9-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]ethanone

1-[9-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]ethanone (PubChem CID 56704217) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-[9-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]ethanone.

Molecular Properties

Compound Name1-[9-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]ethanone
PubChem CID56704217
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name1-[9-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]ethanone
SMILESCC(=O)N1CCC2(CCC(N3CCC(Cn4cccn4)CC3)CC2)CC1
InChIInChI=1S/C21H34N4O/c1-18(26)23-15-9-21(10-16-23)7-3-20(4-8-21)24-13-5-19(6-14-24)17-25-12-2-11-22-25/h2,11-12,19-20H,3-10,13-17H2,1H3
InChIKeyKDDHJVRJRKIFAR-UHFFFAOYSA-N
XLogP3.17
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[9-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]ethanone with MolForge

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Related Compounds

1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 52906688
1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]pentan-1-one
CID 90494857
(1-aminocyclopentyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119880907
cyclobutyl-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90495103
ethyl 4-oxo-4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]butanoate
CID 52906692
1-ethylsulfonyl-4-(pyrazol-1-ylmethyl)piperidine
CID 90495378
4-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride
CID 154920746
ethyl 2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetate
CID 90495334
(4-methylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90494869
N,N-di(propan-2-yl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 90495302
1-[9-[(4-methylpiperidin-1-yl)methyl]-3-azaspiro[5.5]undecan-3-yl]ethanone
CID 174195325
(1-methylsulfonylpiperidin-4-yl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 52906708

Frequently Asked Questions

What is the IUPAC name of 1-[9-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]ethanone?
The IUPAC name of 1-[9-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]ethanone (CID 56704217) is 1-[9-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]ethanone.
What is the SMILES notation for 1-[9-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]ethanone?
The canonical SMILES for 1-[9-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]ethanone is CC(=O)N1CCC2(CCC(N3CCC(Cn4cccn4)CC3)CC2)CC1.
What is the InChIKey of 1-[9-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]ethanone?
The InChIKey is KDDHJVRJRKIFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-18(26)23-15-9-21(10-16-23)7-3-20(4-8-21)24-13-5-19(6-14-24)17-25-12-2-11-22-25/h2,11-12,19-20H,3-10,13-17H2,1H3.
What are the key properties of 1-[9-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]ethanone?
1-[9-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]ethanone has a molecular weight of 358.53 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]ethanone is sourced from PubChem (CID 56704217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).