tert-butyl N-[2-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]ethyl]carbamate

C16H19FN4O4 — CID 171116004

IUPACtert-butyl N-[2-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cc(-c2cc(F)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C16H19FN4O4/c1-16(2,3)25-15(22)18-6-7-20-10-11(9-19-20)13-8-12(17)4-5-14(13)21(23)24/h4-5,8-10H,6-7H2,1-3H3,(H,18,22)
InChIKeyLFXMZOSYTIFWKK-UHFFFAOYSA-N
MW350.35 g/mol
LogP3.12
Rot. Bonds5

About tert-butyl N-[2-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]ethyl]carbamate (PubChem CID 171116004) has the molecular formula C16H19FN4O4 and a molecular weight of 350.35 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]ethyl]carbamate
PubChem CID171116004
Molecular FormulaC16H19FN4O4
Molecular Weight350.35 g/mol
Exact Mass350.14
IUPAC Nametert-butyl N-[2-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1cc(-c2cc(F)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C16H19FN4O4/c1-16(2,3)25-15(22)18-6-7-20-10-11(9-19-20)13-8-12(17)4-5-14(13)21(23)24/h4-5,8-10H,6-7H2,1-3H3,(H,18,22)
InChIKeyLFXMZOSYTIFWKK-UHFFFAOYSA-N
XLogP3.12
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
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 N-[2-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]ethyl]carbamate (CID 171116004) is tert-butyl N-[2-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCn1cc(-c2cc(F)ccc2[N+](=O)[O-])cn1.
What is the InChIKey of tert-butyl N-[2-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]ethyl]carbamate?
The InChIKey is LFXMZOSYTIFWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O4/c1-16(2,3)25-15(22)18-6-7-20-10-11(9-19-20)13-8-12(17)4-5-14(13)21(23)24/h4-5,8-10H,6-7H2,1-3H3,(H,18,22).
What are the key properties of tert-butyl N-[2-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]ethyl]carbamate has a molecular weight of 350.35 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 171116004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).