N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-nitropyrazole-4-carboxamide

C14H12F4N4O3S — CID 90249103

IUPACN-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-nitropyrazole-4-carboxamide
SMILESCc1cc(F)c(NC(=O)c2cnn(C)c2[N+](=O)[O-])cc1SCC(F)(F)F
InChIInChI=1S/C14H12F4N4O3S/c1-7-3-9(15)10(4-11(7)26-6-14(16,17)18)20-12(23)8-5-19-21(2)13(8)22(24)25/h3-5H,6H2,1-2H3,(H,20,23)
InChIKeyVFPHZRYJGHFHAP-UHFFFAOYSA-N
MW392.33 g/mol
LogP3.68
Rot. Bonds5

About N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-nitropyrazole-4-carboxamide

N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-nitropyrazole-4-carboxamide (PubChem CID 90249103) has the molecular formula C14H12F4N4O3S and a molecular weight of 392.33 g/mol. Its IUPAC name is N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-nitropyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-nitropyrazole-4-carboxamide
PubChem CID90249103
Molecular FormulaC14H12F4N4O3S
Molecular Weight392.33 g/mol
Exact Mass392.06
IUPAC NameN-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-nitropyrazole-4-carboxamide
SMILESCc1cc(F)c(NC(=O)c2cnn(C)c2[N+](=O)[O-])cc1SCC(F)(F)F
InChIInChI=1S/C14H12F4N4O3S/c1-7-3-9(15)10(4-11(7)26-6-14(16,17)18)20-12(23)8-5-19-21(2)13(8)22(24)25/h3-5H,6H2,1-2H3,(H,20,23)
InChIKeyVFPHZRYJGHFHAP-UHFFFAOYSA-N
XLogP3.68
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-nitropyrazole-4-carboxamide?
The IUPAC name of N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-nitropyrazole-4-carboxamide (CID 90249103) is N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-nitropyrazole-4-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-nitropyrazole-4-carboxamide?
The canonical SMILES for N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-nitropyrazole-4-carboxamide is Cc1cc(F)c(NC(=O)c2cnn(C)c2[N+](=O)[O-])cc1SCC(F)(F)F.
What is the InChIKey of N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-nitropyrazole-4-carboxamide?
The InChIKey is VFPHZRYJGHFHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N4O3S/c1-7-3-9(15)10(4-11(7)26-6-14(16,17)18)20-12(23)8-5-19-21(2)13(8)22(24)25/h3-5H,6H2,1-2H3,(H,20,23).
What are the key properties of N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-nitropyrazole-4-carboxamide?
N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-nitropyrazole-4-carboxamide has a molecular weight of 392.33 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-nitropyrazole-4-carboxamide is sourced from PubChem (CID 90249103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).