XUAVQMWIVICCIW-UHFFFAOYSA-N

C₁₉H₁₇F₂N₃O₂ — CID 139433348

About XUAVQMWIVICCIW-UHFFFAOYSA-N

XUAVQMWIVICCIW-UHFFFAOYSA-N (PubChem CID 139433348) has the molecular formula C₁₉H₁₇F₂N₃O₂ and a molecular weight of 357.36 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: XUAVQMWIVICCIW-UHFFFAOYSA-N
• PubChem CID: 139433348
• Molecular Formula: C₁₉H₁₇F₂N₃O₂
• Molecular Weight: 357.36 g/mol
• Exact Mass: 357.13
• IUPAC Name: N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
• SMILES: CC1=NN(c2ccccc2)C(=O)C1C(=O)Nc1cccc(C(C)(F)F)c1
• InChI: InChI=1S/C19H17F2N3O2/c1-12-16(18(26)24(23-12)15-9-4-3-5-10-15)17(25)22-14-8-6-7-13(11-14)19(2,20)21/h3-11,16H,1-2H3,(H,22,25)
• InChIKey: XUAVQMWIVICCIW-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.36
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of XUAVQMWIVICCIW-UHFFFAOYSA-N?

The IUPAC name of XUAVQMWIVICCIW-UHFFFAOYSA-N (CID 139433348) is N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide.

What is the SMILES notation for XUAVQMWIVICCIW-UHFFFAOYSA-N?

The canonical SMILES for XUAVQMWIVICCIW-UHFFFAOYSA-N is CC1=NN(c2ccccc2)C(=O)C1C(=O)Nc1cccc(C(C)(F)F)c1.

What is the InChIKey of XUAVQMWIVICCIW-UHFFFAOYSA-N?

The InChIKey is XUAVQMWIVICCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O2/c1-12-16(18(26)24(23-12)15-9-4-3-5-10-15)17(25)22-14-8-6-7-13(11-14)19(2,20)21/h3-11,16H,1-2H3,(H,22,25).

What are the key properties of XUAVQMWIVICCIW-UHFFFAOYSA-N?

XUAVQMWIVICCIW-UHFFFAOYSA-N has a molecular weight of 357.36 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for XUAVQMWIVICCIW-UHFFFAOYSA-N is sourced from PubChem (CID 139433348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139433348 — identifiers, structure, computed properties (public domain)

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