1-[4-(1-adamantyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone

C20H28ClN5O3 — CID 4915781

IUPAC1-[4-(1-adamantyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C20H28ClN5O3/c1-13-18(21)19(26(28)29)22-25(13)12-17(27)23-2-4-24(5-3-23)20-9-14-6-15(10-20)8-16(7-14)11-20/h14-16H,2-12H2,1H3
InChIKeyPIDAKPFYXFZVOB-UHFFFAOYSA-N
MW421.93 g/mol
LogP2.87
Rot. Bonds4

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

1-[4-(1-adamantyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone (PubChem CID 4915781) has the molecular formula C20H28ClN5O3 and a molecular weight of 421.93 g/mol. Its IUPAC name is 1-[4-(1-adamantyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(1-adamantyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone
PubChem CID4915781
Molecular FormulaC20H28ClN5O3
Molecular Weight421.93 g/mol
Exact Mass421.19
IUPAC Name1-[4-(1-adamantyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C20H28ClN5O3/c1-13-18(21)19(26(28)29)22-25(13)12-17(27)23-2-4-24(5-3-23)20-9-14-6-15(10-20)8-16(7-14)11-20/h14-16H,2-12H2,1H3
InChIKeyPIDAKPFYXFZVOB-UHFFFAOYSA-N
XLogP2.87
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 52.87
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[4-(1-adamantyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone (CID 4915781) is 1-[4-(1-adamantyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(1-adamantyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(1-adamantyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone is Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-[4-(1-adamantyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone?
The InChIKey is PIDAKPFYXFZVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O3/c1-13-18(21)19(26(28)29)22-25(13)12-17(27)23-2-4-24(5-3-23)20-9-14-6-15(10-20)8-16(7-14)11-20/h14-16H,2-12H2,1H3.
What are the key properties of 1-[4-(1-adamantyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone?
1-[4-(1-adamantyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone has a molecular weight of 421.93 g/mol, XLogP of 2.87, 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-(4-chloro-5-methyl-3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 4915781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).