ethyl 4-[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]piperazine-1-carboxylate

C21H29N5O5 — CID 19279322

IUPACethyl 4-[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H29N5O5/c1-2-31-20(28)24-5-3-23(4-6-24)19(27)18-17(26(29)30)13-25(22-18)21-10-14-7-15(11-21)9-16(8-14)12-21/h13-16H,2-12H2,1H3
InChIKeyHORCUYLCOCAXHT-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.63
Rot. Bonds4

About ethyl 4-[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]piperazine-1-carboxylate (PubChem CID 19279322) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is ethyl 4-[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]piperazine-1-carboxylate
PubChem CID19279322
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Nameethyl 4-[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H29N5O5/c1-2-31-20(28)24-5-3-23(4-6-24)19(27)18-17(26(29)30)13-25(22-18)21-10-14-7-15(11-21)9-16(8-14)12-21/h13-16H,2-12H2,1H3
InChIKeyHORCUYLCOCAXHT-UHFFFAOYSA-N
XLogP2.63
TPSA110.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 4-[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]piperazine-1-carboxylate (CID 19279322) is ethyl 4-[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is HORCUYLCOCAXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5/c1-2-31-20(28)24-5-3-23(4-6-24)19(27)18-17(26(29)30)13-25(22-18)21-10-14-7-15(11-21)9-16(8-14)12-21/h13-16H,2-12H2,1H3.
What are the key properties of ethyl 4-[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 19279322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).