N-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethyl-1H-pyrazol-4-amine

C13H21N3O2 — CID 43547254

IUPACN-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethyl-1H-pyrazol-4-amine
SMILESCc1n[nH]c(C)c1NC1CCC2(CC1)OCCO2
InChIInChI=1S/C13H21N3O2/c1-9-12(10(2)16-15-9)14-11-3-5-13(6-4-11)17-7-8-18-13/h11,14H,3-8H2,1-2H3,(H,15,16)
InChIKeyXLHAKJFNMBSAKG-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.12
Rot. Bonds2

About N-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethyl-1H-pyrazol-4-amine

N-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethyl-1H-pyrazol-4-amine (PubChem CID 43547254) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethyl-1H-pyrazol-4-amine.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethyl-1H-pyrazol-4-amine
PubChem CID43547254
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethyl-1H-pyrazol-4-amine
SMILESCc1n[nH]c(C)c1NC1CCC2(CC1)OCCO2
InChIInChI=1S/C13H21N3O2/c1-9-12(10(2)16-15-9)14-11-3-5-13(6-4-11)17-7-8-18-13/h11,14H,3-8H2,1-2H3,(H,15,16)
InChIKeyXLHAKJFNMBSAKG-UHFFFAOYSA-N
XLogP2.12
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethyl-1H-pyrazol-4-amine?
The IUPAC name of N-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethyl-1H-pyrazol-4-amine (CID 43547254) is N-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethyl-1H-pyrazol-4-amine.
What is the SMILES notation for N-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethyl-1H-pyrazol-4-amine?
The canonical SMILES for N-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethyl-1H-pyrazol-4-amine is Cc1n[nH]c(C)c1NC1CCC2(CC1)OCCO2.
What is the InChIKey of N-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethyl-1H-pyrazol-4-amine?
The InChIKey is XLHAKJFNMBSAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9-12(10(2)16-15-9)14-11-3-5-13(6-4-11)17-7-8-18-13/h11,14H,3-8H2,1-2H3,(H,15,16).
What are the key properties of N-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethyl-1H-pyrazol-4-amine?
N-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethyl-1H-pyrazol-4-amine has a molecular weight of 251.33 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxaspiro[4.5]decan-8-yl)-3,5-dimethyl-1H-pyrazol-4-amine is sourced from PubChem (CID 43547254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).