N-[4-cyano-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclopropanecarboxamide

C19H13Cl4F3N4O — CID 23018155

About N-[4-cyano-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclopropanecarboxamide

N-[4-cyano-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclopropanecarboxamide (PubChem CID 23018155) has the molecular formula C19H13Cl4F3N4O and a molecular weight of 512.15 g/mol. Its IUPAC name is N-[4-cyano-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-cyano-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclopropanecarboxamide
• PubChem CID: 23018155
• Molecular Formula: C19H13Cl4F3N4O
• Molecular Weight: 512.15 g/mol
• Exact Mass: 509.98
• IUPAC Name: N-[4-cyano-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclopropanecarboxamide
• SMILES: CC1(c2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(NC(=O)C3CC3)c2C#N)CC1(Cl)Cl
• InChI: InChI=1S/C19H13Cl4F3N4O/c1-17(7-18(17,22)23)14-10(6-27)15(28-16(31)8-2-3-8)30(29-14)13-11(20)4-9(5-12(13)21)19(24,25)26/h4-5,8H,2-3,7H2,1H3,(H,28,31)
• InChIKey: NOCYUTDOZKRCPJ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.15
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclopropanecarboxamide?

The IUPAC name of N-[4-cyano-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclopropanecarboxamide (CID 23018155) is N-[4-cyano-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-cyano-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-cyano-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclopropanecarboxamide is CC1(c2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(NC(=O)C3CC3)c2C#N)CC1(Cl)Cl.

What is the InChIKey of N-[4-cyano-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclopropanecarboxamide?

The InChIKey is NOCYUTDOZKRCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl4F3N4O/c1-17(7-18(17,22)23)14-10(6-27)15(28-16(31)8-2-3-8)30(29-14)13-11(20)4-9(5-12(13)21)19(24,25)26/h4-5,8H,2-3,7H2,1H3,(H,28,31).

What are the key properties of N-[4-cyano-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclopropanecarboxamide?

N-[4-cyano-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclopropanecarboxamide has a molecular weight of 512.15 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyano-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 23018155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).