tert-butyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate

C16H23F3N4O4 — CID 118170903

IUPACtert-butyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H23F3N4O4/c1-10-12(23(25)26)13(16(17,18)19)20-22(10)9-11-5-7-21(8-6-11)14(24)27-15(2,3)4/h11H,5-9H2,1-4H3
InChIKeyNMWDBCJQKVTRCE-UHFFFAOYSA-N
MW392.38 g/mol
LogP3.77
Rot. Bonds3

About tert-butyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 118170903) has the molecular formula C16H23F3N4O4 and a molecular weight of 392.38 g/mol. Its IUPAC name is tert-butyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID118170903
Molecular FormulaC16H23F3N4O4
Molecular Weight392.38 g/mol
Exact Mass392.17
IUPAC Nametert-butyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H23F3N4O4/c1-10-12(23(25)26)13(16(17,18)19)20-22(10)9-11-5-7-21(8-6-11)14(24)27-15(2,3)4/h11H,5-9H2,1-4H3
InChIKeyNMWDBCJQKVTRCE-UHFFFAOYSA-N
XLogP3.77
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.77
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 tert-butyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate (CID 118170903) is tert-butyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate is Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is NMWDBCJQKVTRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O4/c1-10-12(23(25)26)13(16(17,18)19)20-22(10)9-11-5-7-21(8-6-11)14(24)27-15(2,3)4/h11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 392.38 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118170903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).