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

C14H13F3N4O4 — CID 1100795

IUPACN-(3-methoxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCOc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13F3N4O4/c1-8-3-12(14(15,16)17)19-20(8)7-13(22)18-9-4-10(21(23)24)6-11(5-9)25-2/h3-6H,7H2,1-2H3,(H,18,22)
InChIKeyVBXMKVWEISVKEP-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.77
Rot. Bonds5

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

N-(3-methoxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 1100795) has the molecular formula C14H13F3N4O4 and a molecular weight of 358.28 g/mol. Its IUPAC name is N-(3-methoxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-methoxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID1100795
Molecular FormulaC14H13F3N4O4
Molecular Weight358.28 g/mol
Exact Mass358.09
IUPAC NameN-(3-methoxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCOc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13F3N4O4/c1-8-3-12(14(15,16)17)19-20(8)7-13(22)18-9-4-10(21(23)24)6-11(5-9)25-2/h3-6H,7H2,1-2H3,(H,18,22)
InChIKeyVBXMKVWEISVKEP-UHFFFAOYSA-N
XLogP2.77
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.77
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-(3-methoxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(3-methoxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 1100795) is N-(3-methoxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(3-methoxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(3-methoxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is COc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-methoxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is VBXMKVWEISVKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O4/c1-8-3-12(14(15,16)17)19-20(8)7-13(22)18-9-4-10(21(23)24)6-11(5-9)25-2/h3-6H,7H2,1-2H3,(H,18,22).
What are the key properties of N-(3-methoxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-(3-methoxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 358.28 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 1100795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).