3-(1-methylpyrazol-4-yl)-7-oxa-2-azaspiro[3.5]nonane;dihydrochloride

C11H19Cl2N3O — CID 154878984

IUPAC3-(1-methylpyrazol-4-yl)-7-oxa-2-azaspiro[3.5]nonane;dihydrochloride
SMILESCl.Cl.Cn1cc(C2NCC23CCOCC3)cn1
InChIInChI=1S/C11H17N3O.2ClH/c1-14-7-9(6-13-14)10-11(8-12-10)2-4-15-5-3-11;;/h6-7,10,12H,2-5,8H2,1H3;2*1H
InChIKeyCIRQVWQUFBWTIL-UHFFFAOYSA-N
MW280.20 g/mol
LogP1.70
Rot. Bonds1

About 3-(1-methylpyrazol-4-yl)-7-oxa-2-azaspiro[3.5]nonane;dihydrochloride

3-(1-methylpyrazol-4-yl)-7-oxa-2-azaspiro[3.5]nonane;dihydrochloride (PubChem CID 154878984) has the molecular formula C11H19Cl2N3O and a molecular weight of 280.20 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-7-oxa-2-azaspiro[3.5]nonane;dihydrochloride.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-7-oxa-2-azaspiro[3.5]nonane;dihydrochloride
PubChem CID154878984
Molecular FormulaC11H19Cl2N3O
Molecular Weight280.20 g/mol
Exact Mass279.09
IUPAC Name3-(1-methylpyrazol-4-yl)-7-oxa-2-azaspiro[3.5]nonane;dihydrochloride
SMILESCl.Cl.Cn1cc(C2NCC23CCOCC3)cn1
InChIInChI=1S/C11H17N3O.2ClH/c1-14-7-9(6-13-14)10-11(8-12-10)2-4-15-5-3-11;;/h6-7,10,12H,2-5,8H2,1H3;2*1H
InChIKeyCIRQVWQUFBWTIL-UHFFFAOYSA-N
XLogP1.70
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxa-2-azaspiro(3.5)nonane
CID 137832709
4-(1-Methylpyrazol-4-yl)-1-propan-2-yloxybutan-2-amine
CID 103029606
1-ethoxy-N-methyl-5-(1-methylpyrazol-4-yl)pentan-3-amine
CID 103029693
N-methyl-1-(1-methylpyrazol-4-yl)-5-propoxypentan-3-amine
CID 103029700
1-[(2-Methylpropan-2-yl)oxy]-4-(1-methylpyrazol-4-yl)butan-2-amine
CID 103029724
N-methyl-1-(1-methylpyrazol-4-yl)-5-(oxan-2-yl)pentan-3-amine
CID 103029725
N-methyl-1-[(2-methylpropan-2-yl)oxy]-4-(1-methylpyrazol-4-yl)butan-2-amine
CID 103029828
6-ethoxy-N-methyl-1-(1-methylpyrazol-4-yl)hexan-3-amine
CID 103029900
N-ethyl-1-[(2-methylpropan-2-yl)oxy]-4-(1-methylpyrazol-4-yl)butan-2-amine
CID 103029925
6-Ethoxy-1-(1-methylpyrazol-4-yl)hexan-3-amine
CID 103030098
1-[(2-methylpropan-2-yl)oxy]-4-(1-methylpyrazol-4-yl)-N-propylbutan-2-amine
CID 103030124
N-ethyl-1-(1-methylpyrazol-4-yl)-5-(oxan-2-yl)pentan-3-amine
CID 103030126

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-7-oxa-2-azaspiro[3.5]nonane;dihydrochloride?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-7-oxa-2-azaspiro[3.5]nonane;dihydrochloride (CID 154878984) is 3-(1-methylpyrazol-4-yl)-7-oxa-2-azaspiro[3.5]nonane;dihydrochloride.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-7-oxa-2-azaspiro[3.5]nonane;dihydrochloride?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-7-oxa-2-azaspiro[3.5]nonane;dihydrochloride is Cl.Cl.Cn1cc(C2NCC23CCOCC3)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-7-oxa-2-azaspiro[3.5]nonane;dihydrochloride?
The InChIKey is CIRQVWQUFBWTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O.2ClH/c1-14-7-9(6-13-14)10-11(8-12-10)2-4-15-5-3-11;;/h6-7,10,12H,2-5,8H2,1H3;2*1H.
What are the key properties of 3-(1-methylpyrazol-4-yl)-7-oxa-2-azaspiro[3.5]nonane;dihydrochloride?
3-(1-methylpyrazol-4-yl)-7-oxa-2-azaspiro[3.5]nonane;dihydrochloride has a molecular weight of 280.20 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-7-oxa-2-azaspiro[3.5]nonane;dihydrochloride is sourced from PubChem (CID 154878984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).