RKHTWHXFUQTRLX-UHFFFAOYSA-N

C₂₀H₁₇F₄N₃O₃ — CID 139442975

About RKHTWHXFUQTRLX-UHFFFAOYSA-N

RKHTWHXFUQTRLX-UHFFFAOYSA-N (PubChem CID 139442975) has the molecular formula C₂₀H₁₇F₄N₃O₃ and a molecular weight of 423.37 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: RKHTWHXFUQTRLX-UHFFFAOYSA-N
• PubChem CID: 139442975
• Molecular Formula: C₂₀H₁₇F₄N₃O₃
• Molecular Weight: 423.37 g/mol
• Exact Mass: 423.12
• IUPAC Name: N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
• SMILES: CC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1C(=O)Nc1cccc(C(C)(F)F)c1
• InChI: InChI=1S/C20H17F4N3O3/c1-11-16(17(28)25-13-5-3-4-12(10-13)20(2,23)24)18(29)27(26-11)14-6-8-15(9-7-14)30-19(21)22/h3-10,16,19H,1-2H3,(H,25,28)
• InChIKey: RKHTWHXFUQTRLX-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.37
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of RKHTWHXFUQTRLX-UHFFFAOYSA-N (CID 139442975) is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.

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

The canonical SMILES for RKHTWHXFUQTRLX-UHFFFAOYSA-N is CC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1C(=O)Nc1cccc(C(C)(F)F)c1.

What is the InChIKey of RKHTWHXFUQTRLX-UHFFFAOYSA-N?

The InChIKey is RKHTWHXFUQTRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O3/c1-11-16(17(28)25-13-5-3-4-12(10-13)20(2,23)24)18(29)27(26-11)14-6-8-15(9-7-14)30-19(21)22/h3-10,16,19H,1-2H3,(H,25,28).

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

RKHTWHXFUQTRLX-UHFFFAOYSA-N has a molecular weight of 423.37 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for RKHTWHXFUQTRLX-UHFFFAOYSA-N is sourced from PubChem (CID 139442975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139442975 — identifiers, structure, computed properties (public domain)

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