[4-(2-adamantyl)piperazin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone

C21H32N4O — CID 23833579

IUPAC[4-(2-adamantyl)piperazin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone
SMILESCCn1ncc(C(=O)N2CCN(C3C4CC5CC(C4)CC3C5)CC2)c1C
InChIInChI=1S/C21H32N4O/c1-3-25-14(2)19(13-22-25)21(26)24-6-4-23(5-7-24)20-17-9-15-8-16(11-17)12-18(20)10-15/h13,15-18,20H,3-12H2,1-2H3
InChIKeyIYYVIEMIEHQJFN-UHFFFAOYSA-N
MW356.51 g/mol
LogP2.79
Rot. Bonds3

About [4-(2-adamantyl)piperazin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone

[4-(2-adamantyl)piperazin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone (PubChem CID 23833579) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is [4-(2-adamantyl)piperazin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(2-adamantyl)piperazin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone
PubChem CID23833579
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name[4-(2-adamantyl)piperazin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone
SMILESCCn1ncc(C(=O)N2CCN(C3C4CC5CC(C4)CC3C5)CC2)c1C
InChIInChI=1S/C21H32N4O/c1-3-25-14(2)19(13-22-25)21(26)24-6-4-23(5-7-24)20-17-9-15-8-16(11-17)12-18(20)10-15/h13,15-18,20H,3-12H2,1-2H3
InChIKeyIYYVIEMIEHQJFN-UHFFFAOYSA-N
XLogP2.79
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2-adamantyl)piperazin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone?
The IUPAC name of [4-(2-adamantyl)piperazin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone (CID 23833579) is [4-(2-adamantyl)piperazin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-(2-adamantyl)piperazin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone?
The canonical SMILES for [4-(2-adamantyl)piperazin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone is CCn1ncc(C(=O)N2CCN(C3C4CC5CC(C4)CC3C5)CC2)c1C.
What is the InChIKey of [4-(2-adamantyl)piperazin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone?
The InChIKey is IYYVIEMIEHQJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O/c1-3-25-14(2)19(13-22-25)21(26)24-6-4-23(5-7-24)20-17-9-15-8-16(11-17)12-18(20)10-15/h13,15-18,20H,3-12H2,1-2H3.
What are the key properties of [4-(2-adamantyl)piperazin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone?
[4-(2-adamantyl)piperazin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone has a molecular weight of 356.51 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-adamantyl)piperazin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 23833579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).