tert-butyl N-[3-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]propyl]carbamate

C17H21FN4O4 — CID 171116012

IUPACtert-butyl N-[3-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1cc(-c2cc(F)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C17H21FN4O4/c1-17(2,3)26-16(23)19-7-4-8-21-11-12(10-20-21)14-9-13(18)5-6-15(14)22(24)25/h5-6,9-11H,4,7-8H2,1-3H3,(H,19,23)
InChIKeyVGTRQTNEZJMVBN-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.51
Rot. Bonds6

About tert-butyl N-[3-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]propyl]carbamate

tert-butyl N-[3-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]propyl]carbamate (PubChem CID 171116012) has the molecular formula C17H21FN4O4 and a molecular weight of 364.38 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]propyl]carbamate
PubChem CID171116012
Molecular FormulaC17H21FN4O4
Molecular Weight364.38 g/mol
Exact Mass364.15
IUPAC Nametert-butyl N-[3-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1cc(-c2cc(F)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C17H21FN4O4/c1-17(2,3)26-16(23)19-7-4-8-21-11-12(10-20-21)14-9-13(18)5-6-15(14)22(24)25/h5-6,9-11H,4,7-8H2,1-3H3,(H,19,23)
InChIKeyVGTRQTNEZJMVBN-UHFFFAOYSA-N
XLogP3.51
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]propyl]carbamate (CID 171116012) is tert-butyl N-[3-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCn1cc(-c2cc(F)ccc2[N+](=O)[O-])cn1.
What is the InChIKey of tert-butyl N-[3-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]propyl]carbamate?
The InChIKey is VGTRQTNEZJMVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O4/c1-17(2,3)26-16(23)19-7-4-8-21-11-12(10-20-21)14-9-13(18)5-6-15(14)22(24)25/h5-6,9-11H,4,7-8H2,1-3H3,(H,19,23).
What are the key properties of tert-butyl N-[3-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]propyl]carbamate?
tert-butyl N-[3-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]propyl]carbamate has a molecular weight of 364.38 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(5-fluoro-2-nitrophenyl)pyrazol-1-yl]propyl]carbamate is sourced from PubChem (CID 171116012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).