tert-butyl 4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidine-1-carboxylate

C18H22F2N4O4 — CID 166536776

IUPACtert-butyl 4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc3cc([N+](=O)[O-])c(C(F)F)cc3n2)CC1
InChIInChI=1S/C18H22F2N4O4/c1-18(2,3)28-17(25)22-6-4-12(5-7-22)23-10-11-8-15(24(26)27)13(16(19)20)9-14(11)21-23/h8-10,12,16H,4-7H2,1-3H3
InChIKeyDNRIGLMVOZADDI-UHFFFAOYSA-N
MW396.39 g/mol
LogP4.45
Rot. Bonds3

About tert-butyl 4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidine-1-carboxylate (PubChem CID 166536776) has the molecular formula C18H22F2N4O4 and a molecular weight of 396.39 g/mol. Its IUPAC name is tert-butyl 4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidine-1-carboxylate
PubChem CID166536776
Molecular FormulaC18H22F2N4O4
Molecular Weight396.39 g/mol
Exact Mass396.16
IUPAC Nametert-butyl 4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc3cc([N+](=O)[O-])c(C(F)F)cc3n2)CC1
InChIInChI=1S/C18H22F2N4O4/c1-18(2,3)28-17(25)22-6-4-12(5-7-22)23-10-11-8-15(24(26)27)13(16(19)20)9-14(11)21-23/h8-10,12,16H,4-7H2,1-3H3
InChIKeyDNRIGLMVOZADDI-UHFFFAOYSA-N
XLogP4.45
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.45
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-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidine-1-carboxylate (CID 166536776) is tert-butyl 4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc3cc([N+](=O)[O-])c(C(F)F)cc3n2)CC1.
What is the InChIKey of tert-butyl 4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidine-1-carboxylate?
The InChIKey is DNRIGLMVOZADDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O4/c1-18(2,3)28-17(25)22-6-4-12(5-7-22)23-10-11-8-15(24(26)27)13(16(19)20)9-14(11)21-23/h8-10,12,16H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidine-1-carboxylate has a molecular weight of 396.39 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166536776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).