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

C23H19F5N4O2 — CID 58691557

IUPAC2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline
SMILESCn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCc2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C23H19F5N4O2/c1-23(2,3)8-7-12-11-31(4)30-22(12)14-9-13(32(33)34)5-6-16(14)29-10-15-17(24)19(26)21(28)20(27)18(15)25/h5-6,9,11,29H,10H2,1-4H3
InChIKeyOKVGIXAQOWPDCY-UHFFFAOYSA-N
MW478.42 g/mol
LogP5.70
Rot. Bonds5

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

2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline (PubChem CID 58691557) has the molecular formula C23H19F5N4O2 and a molecular weight of 478.42 g/mol. Its IUPAC name is 2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline.

Molecular Properties

Compound Name2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline
PubChem CID58691557
Molecular FormulaC23H19F5N4O2
Molecular Weight478.42 g/mol
Exact Mass478.14
IUPAC Name2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline
SMILESCn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCc2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C23H19F5N4O2/c1-23(2,3)8-7-12-11-31(4)30-22(12)14-9-13(32(33)34)5-6-16(14)29-10-15-17(24)19(26)21(28)20(27)18(15)25/h5-6,9,11,29H,10H2,1-4H3
InChIKeyOKVGIXAQOWPDCY-UHFFFAOYSA-N
XLogP5.70
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 55.70
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline?
The IUPAC name of 2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline (CID 58691557) is 2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline.
What is the SMILES notation for 2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline?
The canonical SMILES for 2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline is Cn1cc(C#CC(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-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline?
The InChIKey is OKVGIXAQOWPDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N4O2/c1-23(2,3)8-7-12-11-31(4)30-22(12)14-9-13(32(33)34)5-6-16(14)29-10-15-17(24)19(26)21(28)20(27)18(15)25/h5-6,9,11,29H,10H2,1-4H3.
What are the key properties of 2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline?
2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline has a molecular weight of 478.42 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]aniline is sourced from PubChem (CID 58691557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).