[[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]amino]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol

C18H17Cl2F2N3O — CID 123576786

About [[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]amino]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol

[[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]amino]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol (PubChem CID 123576786) has the molecular formula C18H17Cl2F2N3O and a molecular weight of 400.26 g/mol. Its IUPAC name is [[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]amino]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol.

Molecular Properties

• Compound Name: [[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]amino]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol
• PubChem CID: 123576786
• Molecular Formula: C18H17Cl2F2N3O
• Molecular Weight: 400.26 g/mol
• Exact Mass: 399.07
• IUPAC Name: [[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]amino]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol
• 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/h2-4,7,9-10,17-18,23,26H,5-6H2,1H3
• InChIKey: QBVBMSLRNRLCSK-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 50.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.26
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]amino]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol?

The IUPAC name of [[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]amino]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol (CID 123576786) is [[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]amino]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol.

What is the SMILES notation for [[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]amino]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol?

The canonical SMILES for [[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]amino]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol is Cn1cc(C(O)Nc2cccc3c2C2CCC3C2=C(Cl)Cl)c(C(F)F)n1.

What is the InChIKey of [[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]amino]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol?

The InChIKey is QBVBMSLRNRLCSK-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/h2-4,7,9-10,17-18,23,26H,5-6H2,1H3.

What are the key properties of [[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]amino]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol?

[[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]amino]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol has a molecular weight of 400.26 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [[11-(dichloromethylidene)-3-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl]amino]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol is sourced from PubChem (CID 123576786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).