4-methyl-2-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione

C11H8F3N3O2S — CID 63743247

IUPAC4-methyl-2-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
SMILESCc1c(C(F)(F)F)[nH]n(-c2cccc([N+](=O)[O-])c2)c1=S
InChIInChI=1S/C11H8F3N3O2S/c1-6-9(11(12,13)14)15-16(10(6)20)7-3-2-4-8(5-7)17(18)19/h2-5,15H,1H3
InChIKeyXASKTLCXWXQXPE-UHFFFAOYSA-N
MW303.27 g/mol
LogP3.77
Rot. Bonds2

About 4-methyl-2-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione

4-methyl-2-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione (PubChem CID 63743247) has the molecular formula C11H8F3N3O2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 4-methyl-2-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione.

Molecular Properties

Compound Name4-methyl-2-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
PubChem CID63743247
Molecular FormulaC11H8F3N3O2S
Molecular Weight303.27 g/mol
Exact Mass303.03
IUPAC Name4-methyl-2-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
SMILESCc1c(C(F)(F)F)[nH]n(-c2cccc([N+](=O)[O-])c2)c1=S
InChIInChI=1S/C11H8F3N3O2S/c1-6-9(11(12,13)14)15-16(10(6)20)7-3-2-4-8(5-7)17(18)19/h2-5,15H,1H3
InChIKeyXASKTLCXWXQXPE-UHFFFAOYSA-N
XLogP3.77
TPSA63.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-2-(3-nitrophenyl)-1H-pyrazole-3-thione
CID 62409459
2-(3-nitrophenyl)-5-propan-2-yl-1H-pyrazol-3-one
CID 66021476
6-hydroxy-5-methyl-1-(3-nitrophenyl)pyrimidine-2,4-dione
CID 112599075
2-methyl-1-(3-nitrophenyl)imidazole
CID 59199671
1-methyl-3-nitrobenzene
CID 7422
3,5-dimethyl-1-(3-nitrophenyl)piperazine
CID 55091283
5-methyl-2-(3-nitrophenyl)-4-(1-phenyltetrazol-5-yl)oxy-1H-pyrazol-3-one
CID 123277526
2-(4-nitrophenyl)-5-(trifluoromethyl)-4-[(2,4,6-trimethylphenyl)iminomethyl]-1H-pyrazol-3-one
CID 3597880
1-(3-nitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 23069975
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
5,5-dimethyl-2-(3-nitrophenyl)-1,2,4-triazolidin-3-one
CID 134100301

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The IUPAC name of 4-methyl-2-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione (CID 63743247) is 4-methyl-2-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione.
What is the SMILES notation for 4-methyl-2-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The canonical SMILES for 4-methyl-2-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione is Cc1c(C(F)(F)F)[nH]n(-c2cccc([N+](=O)[O-])c2)c1=S.
What is the InChIKey of 4-methyl-2-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The InChIKey is XASKTLCXWXQXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2S/c1-6-9(11(12,13)14)15-16(10(6)20)7-3-2-4-8(5-7)17(18)19/h2-5,15H,1H3.
What are the key properties of 4-methyl-2-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione?
4-methyl-2-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione has a molecular weight of 303.27 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione is sourced from PubChem (CID 63743247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).