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

C21H19F5N4O2 — CID 89283847

IUPAC2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline
SMILESCn1cc(C(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCc2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C21H19F5N4O2/c1-21(2,3)13-9-29(4)28-20(13)11-7-10(30(31)32)5-6-14(11)27-8-12-15(22)17(24)19(26)18(25)16(12)23/h5-7,9,27H,8H2,1-4H3
InChIKeyPMMAZXNIPUDKRG-UHFFFAOYSA-N
MW454.40 g/mol
LogP5.60
Rot. Bonds5

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

2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline (PubChem CID 89283847) has the molecular formula C21H19F5N4O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline.

Molecular Properties

Compound Name2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline
PubChem CID89283847
Molecular FormulaC21H19F5N4O2
Molecular Weight454.40 g/mol
Exact Mass454.14
IUPAC Name2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline
SMILESCn1cc(C(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCc2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C21H19F5N4O2/c1-21(2,3)13-9-29(4)28-20(13)11-7-10(30(31)32)5-6-14(11)27-8-12-15(22)17(24)19(26)18(25)16(12)23/h5-7,9,27H,8H2,1-4H3
InChIKeyPMMAZXNIPUDKRG-UHFFFAOYSA-N
XLogP5.60
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline?
The IUPAC name of 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline (CID 89283847) is 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline.
What is the SMILES notation for 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline?
The canonical SMILES for 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline is Cn1cc(C(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCc2c(F)c(F)c(F)c(F)c2F)n1.
What is the InChIKey of 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline?
The InChIKey is PMMAZXNIPUDKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4O2/c1-21(2,3)13-9-29(4)28-20(13)11-7-10(30(31)32)5-6-14(11)27-8-12-15(22)17(24)19(26)18(25)16(12)23/h5-7,9,27H,8H2,1-4H3.
What are the key properties of 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline?
2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline has a molecular weight of 454.40 g/mol, XLogP of 5.60, 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-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline is sourced from PubChem (CID 89283847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).