[1-(1-adamantyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone

C19H27N5O3 — CID 46248937

IUPAC[1-(1-adamantyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H27N5O3/c1-21-2-4-22(5-3-21)18(25)17-16(24(26)27)12-23(20-17)19-9-13-6-14(10-19)8-15(7-13)11-19/h12-15H,2-11H2,1H3
InChIKeyOPRPTCMTGMLWTK-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.10
Rot. Bonds3

About [1-(1-adamantyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone

[1-(1-adamantyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 46248937) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is [1-(1-adamantyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(1-adamantyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID46248937
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name[1-(1-adamantyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H27N5O3/c1-21-2-4-22(5-3-21)18(25)17-16(24(26)27)12-23(20-17)19-9-13-6-14(10-19)8-15(7-13)11-19/h12-15H,2-11H2,1H3
InChIKeyOPRPTCMTGMLWTK-UHFFFAOYSA-N
XLogP2.10
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.10
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-(1-adamantyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-(1-adamantyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 46248937) is [1-(1-adamantyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(1-adamantyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(1-adamantyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [1-(1-adamantyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is OPRPTCMTGMLWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-21-2-4-22(5-3-21)18(25)17-16(24(26)27)12-23(20-17)19-9-13-6-14(10-19)8-15(7-13)11-19/h12-15H,2-11H2,1H3.
What are the key properties of [1-(1-adamantyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
[1-(1-adamantyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 373.46 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantyl)-4-nitropyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 46248937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).