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

C12H10F3N3O2S — CID 67178203

IUPAC2-[(3-methyl-4-nitrophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-thione
SMILESCc1cc(Cn2[nH]c(C(F)(F)F)cc2=S)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10F3N3O2S/c1-7-4-8(2-3-9(7)18(19)20)6-17-11(21)5-10(16-17)12(13,14)15/h2-5,16H,6H2,1H3
InChIKeySXMIRFXMXMWUAD-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.83
Rot. Bonds3

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

2-[(3-methyl-4-nitrophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-thione (PubChem CID 67178203) has the molecular formula C12H10F3N3O2S and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-[(3-methyl-4-nitrophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-[(3-methyl-4-nitrophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-thione
PubChem CID67178203
Molecular FormulaC12H10F3N3O2S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC Name2-[(3-methyl-4-nitrophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-thione
SMILESCc1cc(Cn2[nH]c(C(F)(F)F)cc2=S)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10F3N3O2S/c1-7-4-8(2-3-9(7)18(19)20)6-17-11(21)5-10(16-17)12(13,14)15/h2-5,16H,6H2,1H3
InChIKeySXMIRFXMXMWUAD-UHFFFAOYSA-N
XLogP3.83
TPSA63.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.83
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

1-[(3-methyl-4-nitrophenyl)methyl]-4-(1,1,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)pyrazole
CID 86617139
2,2,2-trifluoro-1-[1-[(3-methyl-4-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 58370523
1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethylsulfanyl)pyrazole
CID 86656135
5-[(3-methyl-4-nitrophenyl)methyl]-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 87299242
2-(3-methyl-4-nitrophenyl)acetamide
CID 90937348
3-(3-methyl-4-nitrophenyl)propanoic acid
CID 19974538
1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-thiophen-2-yl-1,2,4-triazole
CID 87346475
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
(3-methyl-4-nitrophenyl)methyl acetate
CID 70952756
4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene
CID 63203092
8-methyl-5-nitro-2-(trifluoromethyl)-1H-quinolin-4-one
CID 165347680
2-methyl-1-nitro-4-(phenoxymethyl)benzene
CID 156730430

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-nitrophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The IUPAC name of 2-[(3-methyl-4-nitrophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-thione (CID 67178203) is 2-[(3-methyl-4-nitrophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-thione.
What is the SMILES notation for 2-[(3-methyl-4-nitrophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The canonical SMILES for 2-[(3-methyl-4-nitrophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-thione is Cc1cc(Cn2[nH]c(C(F)(F)F)cc2=S)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-methyl-4-nitrophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-thione?
The InChIKey is SXMIRFXMXMWUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S/c1-7-4-8(2-3-9(7)18(19)20)6-17-11(21)5-10(16-17)12(13,14)15/h2-5,16H,6H2,1H3.
What are the key properties of 2-[(3-methyl-4-nitrophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-thione?
2-[(3-methyl-4-nitrophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-thione has a molecular weight of 317.29 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-4-nitrophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-thione is sourced from PubChem (CID 67178203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).