tert-butyl N-[[3-(2-fluoro-3-nitrophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylcarbamate

C17H21FN4O4 — CID 170047728

IUPACtert-butyl N-[[3-(2-fluoro-3-nitrophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cn(C)nc1-c1cccc([N+](=O)[O-])c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C17H21FN4O4/c1-17(2,3)26-16(23)20(4)9-11-10-21(5)19-15(11)12-7-6-8-13(14(12)18)22(24)25/h6-8,10H,9H2,1-5H3
InChIKeyLEOZSQXTWSMUJZ-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl N-[[3-(2-fluoro-3-nitrophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylcarbamate

tert-butyl N-[[3-(2-fluoro-3-nitrophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylcarbamate (PubChem CID 170047728) has the molecular formula C17H21FN4O4 and a molecular weight of 364.38 g/mol. Its IUPAC name is tert-butyl N-[[3-(2-fluoro-3-nitrophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(2-fluoro-3-nitrophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylcarbamate
PubChem CID170047728
Molecular FormulaC17H21FN4O4
Molecular Weight364.38 g/mol
Exact Mass364.15
IUPAC Nametert-butyl N-[[3-(2-fluoro-3-nitrophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cn(C)nc1-c1cccc([N+](=O)[O-])c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C17H21FN4O4/c1-17(2,3)26-16(23)20(4)9-11-10-21(5)19-15(11)12-7-6-8-13(14(12)18)22(24)25/h6-8,10H,9H2,1-5H3
InChIKeyLEOZSQXTWSMUJZ-UHFFFAOYSA-N
XLogP3.50
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.50
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 N-[[3-(2-fluoro-3-nitrophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[3-(2-fluoro-3-nitrophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylcarbamate (CID 170047728) is tert-butyl N-[[3-(2-fluoro-3-nitrophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-(2-fluoro-3-nitrophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[3-(2-fluoro-3-nitrophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylcarbamate is CN(Cc1cn(C)nc1-c1cccc([N+](=O)[O-])c1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-(2-fluoro-3-nitrophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylcarbamate?
The InChIKey is LEOZSQXTWSMUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O4/c1-17(2,3)26-16(23)20(4)9-11-10-21(5)19-15(11)12-7-6-8-13(14(12)18)22(24)25/h6-8,10H,9H2,1-5H3.
What are the key properties of tert-butyl N-[[3-(2-fluoro-3-nitrophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[3-(2-fluoro-3-nitrophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylcarbamate has a molecular weight of 364.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(2-fluoro-3-nitrophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 170047728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).