MDMRBZLHHMPVDP-UHFFFAOYSA-N

C₁₀H₇BrF₃N₃ — CID 129047214

About MDMRBZLHHMPVDP-UHFFFAOYSA-N

MDMRBZLHHMPVDP-UHFFFAOYSA-N (PubChem CID 129047214) has the molecular formula C₁₀H₇BrF₃N₃ and a molecular weight of 306.09 g/mol. Its IUPAC name is 4-(3-bromopyrazol-1-yl)-3-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: MDMRBZLHHMPVDP-UHFFFAOYSA-N
• PubChem CID: 129047214
• Molecular Formula: C₁₀H₇BrF₃N₃
• Molecular Weight: 306.09 g/mol
• Exact Mass: 304.98
• IUPAC Name: 4-(3-bromopyrazol-1-yl)-3-(trifluoromethyl)aniline
• SMILES: Nc1ccc(-n2ccc(Br)n2)c(C(F)(F)F)c1
• InChI: InChI=1S/C10H7BrF3N3/c11-9-3-4-17(16-9)8-2-1-6(15)5-7(8)10(12,13)14/h1-5H,15H2
• InChIKey: MDMRBZLHHMPVDP-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 43.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.09
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of MDMRBZLHHMPVDP-UHFFFAOYSA-N (CID 129047214) is 4-(3-bromopyrazol-1-yl)-3-(trifluoromethyl)aniline.

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

The canonical SMILES for MDMRBZLHHMPVDP-UHFFFAOYSA-N is Nc1ccc(-n2ccc(Br)n2)c(C(F)(F)F)c1.

What is the InChIKey of MDMRBZLHHMPVDP-UHFFFAOYSA-N?

The InChIKey is MDMRBZLHHMPVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3N3/c11-9-3-4-17(16-9)8-2-1-6(15)5-7(8)10(12,13)14/h1-5H,15H2.

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

MDMRBZLHHMPVDP-UHFFFAOYSA-N has a molecular weight of 306.09 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for MDMRBZLHHMPVDP-UHFFFAOYSA-N is sourced from PubChem (CID 129047214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129047214 — identifiers, structure, computed properties (public domain)

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