N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

C13H11F3N4O4 — CID 75394457

IUPACN-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccc(O)c(C(F)(F)F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11F3N4O4/c1-6-10(20(23)24)11(19(2)18-6)12(22)17-7-3-4-9(21)8(5-7)13(14,15)16/h3-5,21H,1-2H3,(H,17,22)
InChIKeyFSJNXIREABVGMU-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.61
Rot. Bonds3

About N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 75394457) has the molecular formula C13H11F3N4O4 and a molecular weight of 344.25 g/mol. Its IUPAC name is N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
PubChem CID75394457
Molecular FormulaC13H11F3N4O4
Molecular Weight344.25 g/mol
Exact Mass344.07
IUPAC NameN-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccc(O)c(C(F)(F)F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11F3N4O4/c1-6-10(20(23)24)11(19(2)18-6)12(22)17-7-3-4-9(21)8(5-7)13(14,15)16/h3-5,21H,1-2H3,(H,17,22)
InChIKeyFSJNXIREABVGMU-UHFFFAOYSA-N
XLogP2.61
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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 N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (CID 75394457) is N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is Cc1nn(C)c(C(=O)Nc2ccc(O)c(C(F)(F)F)c2)c1[N+](=O)[O-].
What is the InChIKey of N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is FSJNXIREABVGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O4/c1-6-10(20(23)24)11(19(2)18-6)12(22)17-7-3-4-9(21)8(5-7)13(14,15)16/h3-5,21H,1-2H3,(H,17,22).
What are the key properties of N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 344.25 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 75394457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).