tert-butyl 4-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]piperidine-1-carboxylate

C19H23FN4O4 — CID 171116011

IUPACtert-butyl 4-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cc(F)ccc3[N+](=O)[O-])cn2)CC1
InChIInChI=1S/C19H23FN4O4/c1-19(2,3)28-18(25)22-8-6-15(7-9-22)23-12-13(11-21-23)16-10-14(20)4-5-17(16)24(26)27/h4-5,10-12,15H,6-9H2,1-3H3
InChIKeyXBDZIVGCHSHQEL-UHFFFAOYSA-N
MW390.42 g/mol
LogP4.17
Rot. Bonds3

About tert-butyl 4-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 171116011) has the molecular formula C19H23FN4O4 and a molecular weight of 390.42 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID171116011
Molecular FormulaC19H23FN4O4
Molecular Weight390.42 g/mol
Exact Mass390.17
IUPAC Nametert-butyl 4-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cc(F)ccc3[N+](=O)[O-])cn2)CC1
InChIInChI=1S/C19H23FN4O4/c1-19(2,3)28-18(25)22-8-6-15(7-9-22)23-12-13(11-21-23)16-10-14(20)4-5-17(16)24(26)27/h4-5,10-12,15H,6-9H2,1-3H3
InChIKeyXBDZIVGCHSHQEL-UHFFFAOYSA-N
XLogP4.17
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.17
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-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 171116011) is tert-butyl 4-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cc(F)ccc3[N+](=O)[O-])cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is XBDZIVGCHSHQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O4/c1-19(2,3)28-18(25)22-8-6-15(7-9-22)23-12-13(11-21-23)16-10-14(20)4-5-17(16)24(26)27/h4-5,10-12,15H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171116011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).