N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C22H17ClF3N3O3 — CID 112819306

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 112819306) has the molecular formula C22H17ClF3N3O3 and a molecular weight of 463.84 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
• PubChem CID: 112819306
• Molecular Formula: C22H17ClF3N3O3
• Molecular Weight: 463.84 g/mol
• Exact Mass: 463.09
• IUPAC Name: N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
• SMILES: O=C(Nc1cc2c(cc1Cl)OCCO2)c1cnn(-c2cccc(C(F)(F)F)c2)c1C1CC1
• InChI: InChI=1S/C22H17ClF3N3O3/c23-16-9-18-19(32-7-6-31-18)10-17(16)28-21(30)15-11-27-29(20(15)12-4-5-12)14-3-1-2-13(8-14)22(24,25)26/h1-3,8-12H,4-7H2,(H,28,30)
• InChIKey: SCUWSAUZFULNAV-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.84
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?

The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 112819306) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?

The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is O=C(Nc1cc2c(cc1Cl)OCCO2)c1cnn(-c2cccc(C(F)(F)F)c2)c1C1CC1.

What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?

The InChIKey is SCUWSAUZFULNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O3/c23-16-9-18-19(32-7-6-31-18)10-17(16)28-21(30)15-11-27-29(20(15)12-4-5-12)14-3-1-2-13(8-14)22(24,25)26/h1-3,8-12H,4-7H2,(H,28,30).

What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 463.84 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 112819306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).