2-[4-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol

C16H27N3O3 — CID 47617627

IUPAC2-[4-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol
SMILESCc1nn(CCO)c(C)c1CNC1CCC2(CC1)OCCO2
InChIInChI=1S/C16H27N3O3/c1-12-15(13(2)19(18-12)7-8-20)11-17-14-3-5-16(6-4-14)21-9-10-22-16/h14,17,20H,3-11H2,1-2H3
InChIKeyABJIOSLBVAKGAT-UHFFFAOYSA-N
MW309.41 g/mol
LogP1.27
Rot. Bonds5

About 2-[4-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol

2-[4-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol (PubChem CID 47617627) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[4-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol
PubChem CID47617627
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name2-[4-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol
SMILESCc1nn(CCO)c(C)c1CNC1CCC2(CC1)OCCO2
InChIInChI=1S/C16H27N3O3/c1-12-15(13(2)19(18-12)7-8-20)11-17-14-3-5-16(6-4-14)21-9-10-22-16/h14,17,20H,3-11H2,1-2H3
InChIKeyABJIOSLBVAKGAT-UHFFFAOYSA-N
XLogP1.27
TPSA68.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol (CID 47617627) is 2-[4-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol is Cc1nn(CCO)c(C)c1CNC1CCC2(CC1)OCCO2.
What is the InChIKey of 2-[4-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol?
The InChIKey is ABJIOSLBVAKGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-12-15(13(2)19(18-12)7-8-20)11-17-14-3-5-16(6-4-14)21-9-10-22-16/h14,17,20H,3-11H2,1-2H3.
What are the key properties of 2-[4-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol?
2-[4-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol has a molecular weight of 309.41 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,4-dioxaspiro[4.5]decan-8-ylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol is sourced from PubChem (CID 47617627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).