3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1H-pyrazole

C21H30N2O2 — CID 155552950

IUPAC3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1H-pyrazole
SMILESc1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1C1COC2(CCCCC2)O1
InChIInChI=1S/C21H30N2O2/c1-2-4-21(5-3-1)24-13-18(25-21)17-9-19(23-22-17)20-10-14-6-15(11-20)8-16(7-14)12-20/h9,14-16,18H,1-8,10-13H2,(H,22,23)
InChIKeyDMKBKSRSQGDEHS-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.63
Rot. Bonds2

About 3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1H-pyrazole

3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1H-pyrazole (PubChem CID 155552950) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1H-pyrazole.

Molecular Properties

Compound Name3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1H-pyrazole
PubChem CID155552950
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1H-pyrazole
SMILESc1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1C1COC2(CCCCC2)O1
InChIInChI=1S/C21H30N2O2/c1-2-4-21(5-3-1)24-13-18(25-21)17-9-19(23-22-17)20-10-14-6-15(11-20)8-16(7-14)12-20/h9,14-16,18H,1-8,10-13H2,(H,22,23)
InChIKeyDMKBKSRSQGDEHS-UHFFFAOYSA-N
XLogP4.63
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopentyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1H-pyrazole
CID 155525538
3-(1-Adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole
CID 155538570
5-(1,4-dioxaspiro[4.5]decan-3-yl)-3-propan-2-yl-1H-pyrazole
CID 155554685
3-cyclopropyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1H-pyrazole
CID 155559284
1-[3-(1-adamantyl)-1H-pyrazol-5-yl]ethane-1,2-diol
CID 155559987
3-(1-adamantyl)-5-(oxan-2-yloxymethyl)-1H-pyrazole
CID 11120664

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1H-pyrazole?
The IUPAC name of 3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1H-pyrazole (CID 155552950) is 3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1H-pyrazole.
What is the SMILES notation for 3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1H-pyrazole?
The canonical SMILES for 3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1H-pyrazole is c1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1C1COC2(CCCCC2)O1.
What is the InChIKey of 3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1H-pyrazole?
The InChIKey is DMKBKSRSQGDEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-2-4-21(5-3-1)24-13-18(25-21)17-9-19(23-22-17)20-10-14-6-15(11-20)8-16(7-14)12-20/h9,14-16,18H,1-8,10-13H2,(H,22,23).
What are the key properties of 3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1H-pyrazole?
3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1H-pyrazole has a molecular weight of 342.48 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1H-pyrazole is sourced from PubChem (CID 155552950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).