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

C22H32N2O2 — CID 155538570

IUPAC3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole
SMILESCn1nc(C23CC4CC(CC(C4)C2)C3)cc1C1COC2(CCCCC2)O1
InChIInChI=1S/C22H32N2O2/c1-24-18(19-14-25-22(26-19)5-3-2-4-6-22)10-20(23-24)21-11-15-7-16(12-21)9-17(8-15)13-21/h10,15-17,19H,2-9,11-14H2,1H3
InChIKeyOLWQVDPYHFNNOF-UHFFFAOYSA-N
MW356.51 g/mol
LogP4.64
Rot. Bonds2

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

3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole (PubChem CID 155538570) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole.

Molecular Properties

Compound Name3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole
PubChem CID155538570
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole
SMILESCn1nc(C23CC4CC(CC(C4)C2)C3)cc1C1COC2(CCCCC2)O1
InChIInChI=1S/C22H32N2O2/c1-24-18(19-14-25-22(26-19)5-3-2-4-6-22)10-20(23-24)21-11-15-7-16(12-21)9-17(8-15)13-21/h10,15-17,19H,2-9,11-14H2,1H3
InChIKeyOLWQVDPYHFNNOF-UHFFFAOYSA-N
XLogP4.64
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 155512954
CID 155512954
CID 155519188
CID 155519188
CID 155538187
CID 155538187
CID 155541838
CID 155541838
CID 155552950
CID 155552950
CID 155562876
CID 155562876

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole?
The IUPAC name of 3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole (CID 155538570) is 3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole.
What is the SMILES notation for 3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole?
The canonical SMILES for 3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole is Cn1nc(C23CC4CC(CC(C4)C2)C3)cc1C1COC2(CCCCC2)O1.
What is the InChIKey of 3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole?
The InChIKey is OLWQVDPYHFNNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-24-18(19-14-25-22(26-19)5-3-2-4-6-22)10-20(23-24)21-11-15-7-16(12-21)9-17(8-15)13-21/h10,15-17,19H,2-9,11-14H2,1H3.
What are the key properties of 3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole?
3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole has a molecular weight of 356.51 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole is sourced from PubChem (CID 155538570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).