1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride

C16H29ClN4 — CID 119933531

IUPAC1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride
SMILESCC(C)n1ccc(CN2CCNCC23CCCCC3)n1.Cl
InChIInChI=1S/C16H28N4.ClH/c1-14(2)20-10-6-15(18-20)12-19-11-9-17-13-16(19)7-4-3-5-8-16;/h6,10,14,17H,3-5,7-9,11-13H2,1-2H3;1H
InChIKeyOAGOIAGNGYQBLQ-UHFFFAOYSA-N
MW312.89 g/mol
LogP2.99
Rot. Bonds3

About 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride

1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride (PubChem CID 119933531) has the molecular formula C16H29ClN4 and a molecular weight of 312.89 g/mol. Its IUPAC name is 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride.

Molecular Properties

Compound Name1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride
PubChem CID119933531
Molecular FormulaC16H29ClN4
Molecular Weight312.89 g/mol
Exact Mass312.21
IUPAC Name1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride
SMILESCC(C)n1ccc(CN2CCNCC23CCCCC3)n1.Cl
InChIInChI=1S/C16H28N4.ClH/c1-14(2)20-10-6-15(18-20)12-19-11-9-17-13-16(19)7-4-3-5-8-16;/h6,10,14,17H,3-5,7-9,11-13H2,1-2H3;1H
InChIKeyOAGOIAGNGYQBLQ-UHFFFAOYSA-N
XLogP2.99
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.89
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride?
The IUPAC name of 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride (CID 119933531) is 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride.
What is the SMILES notation for 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride?
The canonical SMILES for 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride is CC(C)n1ccc(CN2CCNCC23CCCCC3)n1.Cl.
What is the InChIKey of 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride?
The InChIKey is OAGOIAGNGYQBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4.ClH/c1-14(2)20-10-6-15(18-20)12-19-11-9-17-13-16(19)7-4-3-5-8-16;/h6,10,14,17H,3-5,7-9,11-13H2,1-2H3;1H.
What are the key properties of 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride?
1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride has a molecular weight of 312.89 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-propan-2-ylpyrazol-3-yl)methyl]-1,4-diazaspiro[5.5]undecane;hydrochloride is sourced from PubChem (CID 119933531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).