[4-(1-adamantyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone

C19H28N4O — CID 6465121

IUPAC[4-(1-adamantyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C19H28N4O/c1-21-17(2-3-20-21)18(24)22-4-6-23(7-5-22)19-11-14-8-15(12-19)10-16(9-14)13-19/h2-3,14-16H,4-13H2,1H3
InChIKeyKBKUQVUEAIEWRT-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.15
Rot. Bonds2

About [4-(1-adamantyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone

[4-(1-adamantyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 6465121) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is [4-(1-adamantyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(1-adamantyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID6465121
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name[4-(1-adamantyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C19H28N4O/c1-21-17(2-3-20-21)18(24)22-4-6-23(7-5-22)19-11-14-8-15(12-19)10-16(9-14)13-19/h2-3,14-16H,4-13H2,1H3
InChIKeyKBKUQVUEAIEWRT-UHFFFAOYSA-N
XLogP2.15
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [4-(1-adamantyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone (CID 6465121) is [4-(1-adamantyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-(1-adamantyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [4-(1-adamantyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of [4-(1-adamantyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is KBKUQVUEAIEWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-21-17(2-3-20-21)18(24)22-4-6-23(7-5-22)19-11-14-8-15(12-19)10-16(9-14)13-19/h2-3,14-16H,4-13H2,1H3.
What are the key properties of [4-(1-adamantyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone?
[4-(1-adamantyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 328.46 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 6465121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).