1-[4-(1-adamantyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone

C21H31N5O3 — CID 5135498

IUPAC1-[4-(1-adamantyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H31N5O3/c1-14-20(26(28)29)15(2)25(22-14)13-19(27)23-3-5-24(6-4-23)21-10-16-7-17(11-21)9-18(8-16)12-21/h16-18H,3-13H2,1-2H3
InChIKeyCXSZQZVEAQEGAC-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.52
Rot. Bonds4

About 1-[4-(1-adamantyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone

1-[4-(1-adamantyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone (PubChem CID 5135498) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[4-(1-adamantyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(1-adamantyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
PubChem CID5135498
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name1-[4-(1-adamantyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H31N5O3/c1-14-20(26(28)29)15(2)25(22-14)13-19(27)23-3-5-24(6-4-23)21-10-16-7-17(11-21)9-18(8-16)12-21/h16-18H,3-13H2,1-2H3
InChIKeyCXSZQZVEAQEGAC-UHFFFAOYSA-N
XLogP2.52
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-(1-adamantyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[4-(1-adamantyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone (CID 5135498) is 1-[4-(1-adamantyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(1-adamantyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(1-adamantyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone is Cc1nn(CC(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[4-(1-adamantyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
The InChIKey is CXSZQZVEAQEGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-14-20(26(28)29)15(2)25(22-14)13-19(27)23-3-5-24(6-4-23)21-10-16-7-17(11-21)9-18(8-16)12-21/h16-18H,3-13H2,1-2H3.
What are the key properties of 1-[4-(1-adamantyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
1-[4-(1-adamantyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone has a molecular weight of 401.51 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 5135498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).