N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide

C22H21Cl2F3N6O — CID 67148984

About N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide

N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide (PubChem CID 67148984) has the molecular formula C22H21Cl2F3N6O and a molecular weight of 513.35 g/mol. Its IUPAC name is N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 67148984
• Molecular Formula: C22H21Cl2F3N6O
• Molecular Weight: 513.35 g/mol
• Exact Mass: 512.11
• IUPAC Name: N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide
• SMILES: CN(C)C=Nc1c(C2(C(=O)N3CCCC3)CC2)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C22H21Cl2F3N6O/c1-31(2)12-29-19-17(21(5-6-21)20(34)32-7-3-4-8-32)16(11-28)30-33(19)18-14(23)9-13(10-15(18)24)22(25,26)27/h9-10,12H,3-8H2,1-2H3
• InChIKey: JSNOHVKGLKAOKB-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 77.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.35
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide (CID 67148984) is N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide is CN(C)C=Nc1c(C2(C(=O)N3CCCC3)CC2)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.

What is the InChIKey of N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide?

The InChIKey is JSNOHVKGLKAOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F3N6O/c1-31(2)12-29-19-17(21(5-6-21)20(34)32-7-3-4-8-32)16(11-28)30-33(19)18-14(23)9-13(10-15(18)24)22(25,26)27/h9-10,12H,3-8H2,1-2H3.

What are the key properties of N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide?

N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide has a molecular weight of 513.35 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 67148984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).