N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-4-carboxamide

C18H17Cl2F2N3O — CID 123203444

About N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-4-carboxamide

N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-4-carboxamide (PubChem CID 123203444) has the molecular formula C18H17Cl2F2N3O and a molecular weight of 400.26 g/mol. Its IUPAC name is N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-4-carboxamide
• PubChem CID: 123203444
• Molecular Formula: C18H17Cl2F2N3O
• Molecular Weight: 400.26 g/mol
• Exact Mass: 399.07
• IUPAC Name: N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-4-carboxamide
• SMILES: CN1CC(C(=O)Nc2cccc3c2C2CCC3C2=C(Cl)Cl)C(C(F)F)=N1
• InChI: InChI=1S/C18H17Cl2F2N3O/c1-25-7-11(15(24-25)17(21)22)18(26)23-12-4-2-3-8-9-5-6-10(13(8)12)14(9)16(19)20/h2-4,9-11,17H,5-7H2,1H3,(H,23,26)
• InChIKey: DEAHBMLZSDECFI-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.26
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-4-carboxamide?

The IUPAC name of N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-4-carboxamide (CID 123203444) is N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-4-carboxamide.

What is the SMILES notation for N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-4-carboxamide?

The canonical SMILES for N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-4-carboxamide is CN1CC(C(=O)Nc2cccc3c2C2CCC3C2=C(Cl)Cl)C(C(F)F)=N1.

What is the InChIKey of N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-4-carboxamide?

The InChIKey is DEAHBMLZSDECFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2F2N3O/c1-25-7-11(15(24-25)17(21)22)18(26)23-12-4-2-3-8-9-5-6-10(13(8)12)14(9)16(19)20/h2-4,9-11,17H,5-7H2,1H3,(H,23,26).

What are the key properties of N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-4-carboxamide?

N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-4-carboxamide has a molecular weight of 400.26 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]-5-(difluoromethyl)-2-methyl-3,4-dihydropyrazole-4-carboxamide is sourced from PubChem (CID 123203444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).