(Z)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide

C20H15BrF3N3O2 — CID 19347313

About (Z)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide

(Z)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide (PubChem CID 19347313) has the molecular formula C20H15BrF3N3O2 and a molecular weight of 466.26 g/mol. Its IUPAC name is (Z)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
• PubChem CID: 19347313
• Molecular Formula: C20H15BrF3N3O2
• Molecular Weight: 466.26 g/mol
• Exact Mass: 465.03
• IUPAC Name: (Z)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
• SMILES: O=C(/C=C\c1ccc(OC(F)F)cc1)Nc1nn(Cc2ccc(F)cc2)cc1Br
• InChI: InChI=1S/C20H15BrF3N3O2/c21-17-12-27(11-14-1-6-15(22)7-2-14)26-19(17)25-18(28)10-5-13-3-8-16(9-4-13)29-20(23)24/h1-10,12,20H,11H2,(H,25,26,28)/b10-5-
• InChIKey: QJFJWQZYGOSTON-YHYXMXQVSA-N
• XLogP: 5.09
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.26
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide?

The IUPAC name of (Z)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide (CID 19347313) is (Z)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide?

The canonical SMILES for (Z)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide is O=C(/C=C\c1ccc(OC(F)F)cc1)Nc1nn(Cc2ccc(F)cc2)cc1Br.

What is the InChIKey of (Z)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide?

The InChIKey is QJFJWQZYGOSTON-YHYXMXQVSA-N. The full InChI is InChI=1S/C20H15BrF3N3O2/c21-17-12-27(11-14-1-6-15(22)7-2-14)26-19(17)25-18(28)10-5-13-3-8-16(9-4-13)29-20(23)24/h1-10,12,20H,11H2,(H,25,26,28)/b10-5-.

What are the key properties of (Z)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide?

(Z)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 466.26 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 19347313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).