7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane

C13H21N3O2 — CID 130971030

IUPAC7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane
SMILESCc1cc(C)n(CCN2CCC3(C2)OCCO3)n1
InChIInChI=1S/C13H21N3O2/c1-11-9-12(2)16(14-11)6-5-15-4-3-13(10-15)17-7-8-18-13/h9H,3-8,10H2,1-2H3
InChIKeyWCKPTIRNXXVJST-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.95
Rot. Bonds3

About 7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane

7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane (PubChem CID 130971030) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane
PubChem CID130971030
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane
SMILESCc1cc(C)n(CCN2CCC3(C2)OCCO3)n1
InChIInChI=1S/C13H21N3O2/c1-11-9-12(2)16(14-11)6-5-15-4-3-13(10-15)17-7-8-18-13/h9H,3-8,10H2,1-2H3
InChIKeyWCKPTIRNXXVJST-UHFFFAOYSA-N
XLogP0.95
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97004096
(3S)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3,4,4-trimethylpyrrolidin-3-ol
CID 133125217
2-(3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 125007709
3-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-N-methylpropanamide
CID 131182035
[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 90508799
4-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-2-methylmorpholine-2-carboxamide
CID 110268310
N-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 146126036
5-[1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperidin-3-yl]-3,5-dimethylimidazolidine-2,4-dione
CID 71927218
3,5-dimethyl-1-(3-methylbutyl)pyrazole
CID 59748002
(2R)-1-(3,5-dimethylpyrazol-1-yl)-N-[[1-(morpholin-4-ylmethyl)cyclopropyl]methyl]propan-2-amine
CID 125436312
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111026987
1-ethyl-3,5-dimethylpyrazole
CID 565993

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane?
The IUPAC name of 7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane (CID 130971030) is 7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for 7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane?
The canonical SMILES for 7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane is Cc1cc(C)n(CCN2CCC3(C2)OCCO3)n1.
What is the InChIKey of 7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane?
The InChIKey is WCKPTIRNXXVJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-11-9-12(2)16(14-11)6-5-15-4-3-13(10-15)17-7-8-18-13/h9H,3-8,10H2,1-2H3.
What are the key properties of 7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane?
7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane has a molecular weight of 251.33 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 130971030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).