5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride

C18H10Cl3F3N4O2 — CID 118471380

About 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride

5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride (PubChem CID 118471380) has the molecular formula C18H10Cl3F3N4O2 and a molecular weight of 477.66 g/mol. Its IUPAC name is 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride.

Molecular Properties

• Compound Name: 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride
• PubChem CID: 118471380
• Molecular Formula: C18H10Cl3F3N4O2
• Molecular Weight: 477.66 g/mol
• Exact Mass: 475.98
• IUPAC Name: 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride
• SMILES: Cc1cc(Cl)cc(C(=O)Cl)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C18H10Cl3F3N4O2/c1-8-5-9(19)6-10(15(21)29)14(8)26-17(30)12-7-13(18(22,23)24)27-28(12)16-11(20)3-2-4-25-16/h2-7H,1H3,(H,26,30)
• InChIKey: NAIKGGNHJMGVEE-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.66
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride?

The IUPAC name of 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride (CID 118471380) is 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride.

What is the SMILES notation for 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride?

The canonical SMILES for 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride is Cc1cc(Cl)cc(C(=O)Cl)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride?

The InChIKey is NAIKGGNHJMGVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl3F3N4O2/c1-8-5-9(19)6-10(15(21)29)14(8)26-17(30)12-7-13(18(22,23)24)27-28(12)16-11(20)3-2-4-25-16/h2-7H,1H3,(H,26,30).

What are the key properties of 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride?

5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride has a molecular weight of 477.66 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylbenzoyl chloride is sourced from PubChem (CID 118471380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).