2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,5,6-tetrafluorophenyl)methyl]aniline

C21H20F4N4O2 — CID 89283888

IUPAC2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,5,6-tetrafluorophenyl)methyl]aniline
SMILESCn1cc(C(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCc2c(F)c(F)cc(F)c2F)n1
InChIInChI=1S/C21H20F4N4O2/c1-21(2,3)14-10-28(4)27-20(14)12-7-11(29(30)31)5-6-17(12)26-9-13-18(24)15(22)8-16(23)19(13)25/h5-8,10,26H,9H2,1-4H3
InChIKeyVWTBVEPSTPKIAR-UHFFFAOYSA-N
MW436.41 g/mol
LogP5.46
Rot. Bonds5

About 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,5,6-tetrafluorophenyl)methyl]aniline

2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,5,6-tetrafluorophenyl)methyl]aniline (PubChem CID 89283888) has the molecular formula C21H20F4N4O2 and a molecular weight of 436.41 g/mol. Its IUPAC name is 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,5,6-tetrafluorophenyl)methyl]aniline.

Molecular Properties

Compound Name2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,5,6-tetrafluorophenyl)methyl]aniline
PubChem CID89283888
Molecular FormulaC21H20F4N4O2
Molecular Weight436.41 g/mol
Exact Mass436.15
IUPAC Name2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,5,6-tetrafluorophenyl)methyl]aniline
SMILESCn1cc(C(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCc2c(F)c(F)cc(F)c2F)n1
InChIInChI=1S/C21H20F4N4O2/c1-21(2,3)14-10-28(4)27-20(14)12-7-11(29(30)31)5-6-17(12)26-9-13-18(24)15(22)8-16(23)19(13)25/h5-8,10,26H,9H2,1-4H3
InChIKeyVWTBVEPSTPKIAR-UHFFFAOYSA-N
XLogP5.46
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.41
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,5,6-tetrafluorophenyl)methyl]aniline?
The IUPAC name of 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,5,6-tetrafluorophenyl)methyl]aniline (CID 89283888) is 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,5,6-tetrafluorophenyl)methyl]aniline.
What is the SMILES notation for 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,5,6-tetrafluorophenyl)methyl]aniline?
The canonical SMILES for 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,5,6-tetrafluorophenyl)methyl]aniline is Cn1cc(C(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCc2c(F)c(F)cc(F)c2F)n1.
What is the InChIKey of 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,5,6-tetrafluorophenyl)methyl]aniline?
The InChIKey is VWTBVEPSTPKIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O2/c1-21(2,3)14-10-28(4)27-20(14)12-7-11(29(30)31)5-6-17(12)26-9-13-18(24)15(22)8-16(23)19(13)25/h5-8,10,26H,9H2,1-4H3.
What are the key properties of 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,5,6-tetrafluorophenyl)methyl]aniline?
2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,5,6-tetrafluorophenyl)methyl]aniline has a molecular weight of 436.41 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,5,6-tetrafluorophenyl)methyl]aniline is sourced from PubChem (CID 89283888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).