N-(3-hydroxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

C13H11F3N4O4 — CID 867031

IUPACN-(3-hydroxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)Nc1cc(O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H11F3N4O4/c1-7-2-11(13(14,15)16)18-19(7)6-12(22)17-8-3-9(20(23)24)5-10(21)4-8/h2-5,21H,6H2,1H3,(H,17,22)
InChIKeySNZIFBFPRSJWKB-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.46
Rot. Bonds4

About N-(3-hydroxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-(3-hydroxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 867031) has the molecular formula C13H11F3N4O4 and a molecular weight of 344.25 g/mol. Its IUPAC name is N-(3-hydroxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-hydroxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID867031
Molecular FormulaC13H11F3N4O4
Molecular Weight344.25 g/mol
Exact Mass344.07
IUPAC NameN-(3-hydroxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)Nc1cc(O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H11F3N4O4/c1-7-2-11(13(14,15)16)18-19(7)6-12(22)17-8-3-9(20(23)24)5-10(21)4-8/h2-5,21H,6H2,1H3,(H,17,22)
InChIKeySNZIFBFPRSJWKB-UHFFFAOYSA-N
XLogP2.46
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.46
H-Bond Donors ≤ 52
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-(3-hydroxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(3-hydroxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 867031) is N-(3-hydroxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(3-hydroxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(3-hydroxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is Cc1cc(C(F)(F)F)nn1CC(=O)Nc1cc(O)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-hydroxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is SNZIFBFPRSJWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O4/c1-7-2-11(13(14,15)16)18-19(7)6-12(22)17-8-3-9(20(23)24)5-10(21)4-8/h2-5,21H,6H2,1H3,(H,17,22).
What are the key properties of N-(3-hydroxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-(3-hydroxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 344.25 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 867031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).