3-(1-adamantyl)-5-(oxan-2-yloxymethyl)-1H-pyrazole

C19H28N2O2 — CID 11120664

IUPAC3-(1-adamantyl)-5-(oxan-2-yloxymethyl)-1H-pyrazole
SMILESc1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1COC1CCCCO1
InChIInChI=1S/C19H28N2O2/c1-2-4-22-18(3-1)23-12-16-8-17(21-20-16)19-9-13-5-14(10-19)7-15(6-13)11-19/h8,13-15,18H,1-7,9-12H2,(H,20,21)
InChIKeyBCTPZFAXLQJYFZ-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.92
Rot. Bonds4

About 3-(1-adamantyl)-5-(oxan-2-yloxymethyl)-1H-pyrazole

3-(1-adamantyl)-5-(oxan-2-yloxymethyl)-1H-pyrazole (PubChem CID 11120664) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-(1-adamantyl)-5-(oxan-2-yloxymethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(1-adamantyl)-5-(oxan-2-yloxymethyl)-1H-pyrazole
PubChem CID11120664
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name3-(1-adamantyl)-5-(oxan-2-yloxymethyl)-1H-pyrazole
SMILESc1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1COC1CCCCO1
InChIInChI=1S/C19H28N2O2/c1-2-4-22-18(3-1)23-12-16-8-17(21-20-16)19-9-13-5-14(10-19)7-15(6-13)11-19/h8,13-15,18H,1-7,9-12H2,(H,20,21)
InChIKeyBCTPZFAXLQJYFZ-UHFFFAOYSA-N
XLogP3.92
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-5-(oxan-2-yloxymethyl)-1H-pyrazole?
The IUPAC name of 3-(1-adamantyl)-5-(oxan-2-yloxymethyl)-1H-pyrazole (CID 11120664) is 3-(1-adamantyl)-5-(oxan-2-yloxymethyl)-1H-pyrazole.
What is the SMILES notation for 3-(1-adamantyl)-5-(oxan-2-yloxymethyl)-1H-pyrazole?
The canonical SMILES for 3-(1-adamantyl)-5-(oxan-2-yloxymethyl)-1H-pyrazole is c1c(C23CC4CC(CC(C4)C2)C3)n[nH]c1COC1CCCCO1.
What is the InChIKey of 3-(1-adamantyl)-5-(oxan-2-yloxymethyl)-1H-pyrazole?
The InChIKey is BCTPZFAXLQJYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-2-4-22-18(3-1)23-12-16-8-17(21-20-16)19-9-13-5-14(10-19)7-15(6-13)11-19/h8,13-15,18H,1-7,9-12H2,(H,20,21).
What are the key properties of 3-(1-adamantyl)-5-(oxan-2-yloxymethyl)-1H-pyrazole?
3-(1-adamantyl)-5-(oxan-2-yloxymethyl)-1H-pyrazole has a molecular weight of 316.45 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-5-(oxan-2-yloxymethyl)-1H-pyrazole is sourced from PubChem (CID 11120664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).