(Z)-3-[4-(difluoromethoxy)phenyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide

C23H23F2N3O2 — CID 19338014

About (Z)-3-[4-(difluoromethoxy)phenyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide

(Z)-3-[4-(difluoromethoxy)phenyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide (PubChem CID 19338014) has the molecular formula C23H23F2N3O2 and a molecular weight of 411.45 g/mol. Its IUPAC name is (Z)-3-[4-(difluoromethoxy)phenyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-(difluoromethoxy)phenyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
• PubChem CID: 19338014
• Molecular Formula: C23H23F2N3O2
• Molecular Weight: 411.45 g/mol
• Exact Mass: 411.18
• IUPAC Name: (Z)-3-[4-(difluoromethoxy)phenyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
• SMILES: Cc1ccc(Cn2nc(C)c(NC(=O)/C=C\c3ccc(OC(F)F)cc3)c2C)cc1
• InChI: InChI=1S/C23H23F2N3O2/c1-15-4-6-19(7-5-15)14-28-17(3)22(16(2)27-28)26-21(29)13-10-18-8-11-20(12-9-18)30-23(24)25/h4-13,23H,14H2,1-3H3,(H,26,29)/b13-10-
• InChIKey: YTXYGGDYBRQJIO-RAXLEYEMSA-N
• XLogP: 5.11
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.45
LogP ≤ 5	5.11
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)-3-[4-(difluoromethoxy)phenyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide?

The IUPAC name of (Z)-3-[4-(difluoromethoxy)phenyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide (CID 19338014) is (Z)-3-[4-(difluoromethoxy)phenyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for (Z)-3-[4-(difluoromethoxy)phenyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide?

The canonical SMILES for (Z)-3-[4-(difluoromethoxy)phenyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide is Cc1ccc(Cn2nc(C)c(NC(=O)/C=C\c3ccc(OC(F)F)cc3)c2C)cc1.

What is the InChIKey of (Z)-3-[4-(difluoromethoxy)phenyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide?

The InChIKey is YTXYGGDYBRQJIO-RAXLEYEMSA-N. The full InChI is InChI=1S/C23H23F2N3O2/c1-15-4-6-19(7-5-15)14-28-17(3)22(16(2)27-28)26-21(29)13-10-18-8-11-20(12-9-18)30-23(24)25/h4-13,23H,14H2,1-3H3,(H,26,29)/b13-10-.

What are the key properties of (Z)-3-[4-(difluoromethoxy)phenyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide?

(Z)-3-[4-(difluoromethoxy)phenyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide has a molecular weight of 411.45 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-(difluoromethoxy)phenyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 19338014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).