N-(1-methylpyrazol-3-yl)-N'-(3,4,5-trifluorophenyl)oxamide

C12H9F3N4O2 — CID 99801685

IUPACN-(1-methylpyrazol-3-yl)-N'-(3,4,5-trifluorophenyl)oxamide
SMILESCn1ccc(NC(=O)C(=O)Nc2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C12H9F3N4O2/c1-19-3-2-9(18-19)17-12(21)11(20)16-6-4-7(13)10(15)8(14)5-6/h2-5H,1H3,(H,16,20)(H,17,18,21)
InChIKeyNOQZDVWTFLEZHM-UHFFFAOYSA-N
MW298.22 g/mol
LogP1.41
Rot. Bonds2

About N-(1-methylpyrazol-3-yl)-N'-(3,4,5-trifluorophenyl)oxamide

N-(1-methylpyrazol-3-yl)-N'-(3,4,5-trifluorophenyl)oxamide (PubChem CID 99801685) has the molecular formula C12H9F3N4O2 and a molecular weight of 298.22 g/mol. Its IUPAC name is N-(1-methylpyrazol-3-yl)-N'-(3,4,5-trifluorophenyl)oxamide.

Molecular Properties

Compound NameN-(1-methylpyrazol-3-yl)-N'-(3,4,5-trifluorophenyl)oxamide
PubChem CID99801685
Molecular FormulaC12H9F3N4O2
Molecular Weight298.22 g/mol
Exact Mass298.07
IUPAC NameN-(1-methylpyrazol-3-yl)-N'-(3,4,5-trifluorophenyl)oxamide
SMILESCn1ccc(NC(=O)C(=O)Nc2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C12H9F3N4O2/c1-19-3-2-9(18-19)17-12(21)11(20)16-6-4-7(13)10(15)8(14)5-6/h2-5H,1H3,(H,16,20)(H,17,18,21)
InChIKeyNOQZDVWTFLEZHM-UHFFFAOYSA-N
XLogP1.41
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyrazol-3-yl)-N'-(3,4,5-trifluorophenyl)oxamide?
The IUPAC name of N-(1-methylpyrazol-3-yl)-N'-(3,4,5-trifluorophenyl)oxamide (CID 99801685) is N-(1-methylpyrazol-3-yl)-N'-(3,4,5-trifluorophenyl)oxamide.
What is the SMILES notation for N-(1-methylpyrazol-3-yl)-N'-(3,4,5-trifluorophenyl)oxamide?
The canonical SMILES for N-(1-methylpyrazol-3-yl)-N'-(3,4,5-trifluorophenyl)oxamide is Cn1ccc(NC(=O)C(=O)Nc2cc(F)c(F)c(F)c2)n1.
What is the InChIKey of N-(1-methylpyrazol-3-yl)-N'-(3,4,5-trifluorophenyl)oxamide?
The InChIKey is NOQZDVWTFLEZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O2/c1-19-3-2-9(18-19)17-12(21)11(20)16-6-4-7(13)10(15)8(14)5-6/h2-5H,1H3,(H,16,20)(H,17,18,21).
What are the key properties of N-(1-methylpyrazol-3-yl)-N'-(3,4,5-trifluorophenyl)oxamide?
N-(1-methylpyrazol-3-yl)-N'-(3,4,5-trifluorophenyl)oxamide has a molecular weight of 298.22 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrazol-3-yl)-N'-(3,4,5-trifluorophenyl)oxamide is sourced from PubChem (CID 99801685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).