N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyano-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide

C15H9ClF6N6O — CID 87322621

About N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyano-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide

N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyano-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide (PubChem CID 87322621) has the molecular formula C15H9ClF6N6O and a molecular weight of 438.72 g/mol. Its IUPAC name is N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyano-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyano-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 87322621
• Molecular Formula: C15H9ClF6N6O
• Molecular Weight: 438.72 g/mol
• Exact Mass: 438.04
• IUPAC Name: N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyano-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide
• SMILES: CN(C)C=Nc1c(C(=O)C(F)(F)F)c(C#N)nn1-c1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C15H9ClF6N6O/c1-27(2)6-25-13-10(11(29)15(20,21)22)9(4-23)26-28(13)12-8(16)3-7(5-24-12)14(17,18)19/h3,5-6H,1-2H3
• InChIKey: UBCZIQJFBCEYKD-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 87.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.72
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyano-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyano-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide (CID 87322621) is N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyano-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyano-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyano-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide is CN(C)C=Nc1c(C(=O)C(F)(F)F)c(C#N)nn1-c1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyano-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide?

The InChIKey is UBCZIQJFBCEYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF6N6O/c1-27(2)6-25-13-10(11(29)15(20,21)22)9(4-23)26-28(13)12-8(16)3-7(5-24-12)14(17,18)19/h3,5-6H,1-2H3.

What are the key properties of N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyano-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide?

N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyano-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide has a molecular weight of 438.72 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-cyano-4-(2,2,2-trifluoroacetyl)pyrazol-5-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 87322621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).