3-(1-adamantyl)-1-butan-2-ylpyrazol-4-amine

C17H27N3 — CID 83207917

IUPAC3-(1-adamantyl)-1-butan-2-ylpyrazol-4-amine
SMILESCCC(C)n1cc(N)c(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C17H27N3/c1-3-11(2)20-10-15(18)16(19-20)17-7-12-4-13(8-17)6-14(5-12)9-17/h10-14H,3-9,18H2,1-2H3
InChIKeyOTDAQYRSGMTNTP-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.90
Rot. Bonds3

About 3-(1-adamantyl)-1-butan-2-ylpyrazol-4-amine

3-(1-adamantyl)-1-butan-2-ylpyrazol-4-amine (PubChem CID 83207917) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-butan-2-ylpyrazol-4-amine.

Molecular Properties

Compound Name3-(1-adamantyl)-1-butan-2-ylpyrazol-4-amine
PubChem CID83207917
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name3-(1-adamantyl)-1-butan-2-ylpyrazol-4-amine
SMILESCCC(C)n1cc(N)c(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C17H27N3/c1-3-11(2)20-10-15(18)16(19-20)17-7-12-4-13(8-17)6-14(5-12)9-17/h10-14H,3-9,18H2,1-2H3
InChIKeyOTDAQYRSGMTNTP-UHFFFAOYSA-N
XLogP3.90
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1-butan-2-ylpyrazol-4-amine?
The IUPAC name of 3-(1-adamantyl)-1-butan-2-ylpyrazol-4-amine (CID 83207917) is 3-(1-adamantyl)-1-butan-2-ylpyrazol-4-amine.
What is the SMILES notation for 3-(1-adamantyl)-1-butan-2-ylpyrazol-4-amine?
The canonical SMILES for 3-(1-adamantyl)-1-butan-2-ylpyrazol-4-amine is CCC(C)n1cc(N)c(C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 3-(1-adamantyl)-1-butan-2-ylpyrazol-4-amine?
The InChIKey is OTDAQYRSGMTNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-3-11(2)20-10-15(18)16(19-20)17-7-12-4-13(8-17)6-14(5-12)9-17/h10-14H,3-9,18H2,1-2H3.
What are the key properties of 3-(1-adamantyl)-1-butan-2-ylpyrazol-4-amine?
3-(1-adamantyl)-1-butan-2-ylpyrazol-4-amine has a molecular weight of 273.42 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1-butan-2-ylpyrazol-4-amine is sourced from PubChem (CID 83207917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).