tert-butyl 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate

C13H17ClF2N4O4 — CID 118288892

IUPACtert-butyl 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(n2ncc([N+](=O)[O-])c2Cl)C1
InChIInChI=1S/C13H17ClF2N4O4/c1-12(2,3)24-11(21)18-5-4-13(15,16)9(7-18)19-10(14)8(6-17-19)20(22)23/h6,9H,4-5,7H2,1-3H3
InChIKeySAWXCBOXTZVTHE-UHFFFAOYSA-N
MW366.75 g/mol
LogP3.26
Rot. Bonds2

About tert-butyl 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate

tert-butyl 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate (PubChem CID 118288892) has the molecular formula C13H17ClF2N4O4 and a molecular weight of 366.75 g/mol. Its IUPAC name is tert-butyl 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate
PubChem CID118288892
Molecular FormulaC13H17ClF2N4O4
Molecular Weight366.75 g/mol
Exact Mass366.09
IUPAC Nametert-butyl 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(F)C(n2ncc([N+](=O)[O-])c2Cl)C1
InChIInChI=1S/C13H17ClF2N4O4/c1-12(2,3)24-11(21)18-5-4-13(15,16)9(7-18)19-10(14)8(6-17-19)20(22)23/h6,9H,4-5,7H2,1-3H3
InChIKeySAWXCBOXTZVTHE-UHFFFAOYSA-N
XLogP3.26
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.75
LogP ≤ 53.26
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 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate (CID 118288892) is tert-butyl 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(F)C(n2ncc([N+](=O)[O-])c2Cl)C1.
What is the InChIKey of tert-butyl 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate?
The InChIKey is SAWXCBOXTZVTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2N4O4/c1-12(2,3)24-11(21)18-5-4-13(15,16)9(7-18)19-10(14)8(6-17-19)20(22)23/h6,9H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate?
tert-butyl 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate has a molecular weight of 366.75 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-chloro-4-nitropyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 118288892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).