[4-(1-adamantyl)piperazin-4-ium-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone

C19H28N5O3+ — CID 7310795

IUPAC[4-(1-adamantyl)piperazin-4-ium-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone
SMILESCn1ncc([N+](=O)[O-])c1C(=O)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C19H27N5O3/c1-21-17(16(12-20-21)24(26)27)18(25)22-2-4-23(5-3-22)19-9-13-6-14(10-19)8-15(7-13)11-19/h12-15H,2-11H2,1H3/p+1
InChIKeyDQSVRBDIHPAYGX-UHFFFAOYSA-O
MW374.47 g/mol
LogP0.64
Rot. Bonds3

About [4-(1-adamantyl)piperazin-4-ium-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone

[4-(1-adamantyl)piperazin-4-ium-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone (PubChem CID 7310795) has the molecular formula C19H28N5O3+ and a molecular weight of 374.47 g/mol. Its IUPAC name is [4-(1-adamantyl)piperazin-4-ium-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(1-adamantyl)piperazin-4-ium-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone
PubChem CID7310795
Molecular FormulaC19H28N5O3+
Molecular Weight374.47 g/mol
Exact Mass374.22
IUPAC Name[4-(1-adamantyl)piperazin-4-ium-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone
SMILESCn1ncc([N+](=O)[O-])c1C(=O)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C19H27N5O3/c1-21-17(16(12-20-21)24(26)27)18(25)22-2-4-23(5-3-22)19-9-13-6-14(10-19)8-15(7-13)11-19/h12-15H,2-11H2,1H3/p+1
InChIKeyDQSVRBDIHPAYGX-UHFFFAOYSA-O
XLogP0.64
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantyl)piperazin-4-ium-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone?
The IUPAC name of [4-(1-adamantyl)piperazin-4-ium-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone (CID 7310795) is [4-(1-adamantyl)piperazin-4-ium-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone.
What is the SMILES notation for [4-(1-adamantyl)piperazin-4-ium-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone?
The canonical SMILES for [4-(1-adamantyl)piperazin-4-ium-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone is Cn1ncc([N+](=O)[O-])c1C(=O)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of [4-(1-adamantyl)piperazin-4-ium-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone?
The InChIKey is DQSVRBDIHPAYGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27N5O3/c1-21-17(16(12-20-21)24(26)27)18(25)22-2-4-23(5-3-22)19-9-13-6-14(10-19)8-15(7-13)11-19/h12-15H,2-11H2,1H3/p+1.
What are the key properties of [4-(1-adamantyl)piperazin-4-ium-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone?
[4-(1-adamantyl)piperazin-4-ium-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone has a molecular weight of 374.47 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)piperazin-4-ium-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone is sourced from PubChem (CID 7310795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).