(Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid

C23H20ClF3N2O3 — CID 6368346

About (Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid

(Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 6368346) has the molecular formula C23H20ClF3N2O3 and a molecular weight of 464.87 g/mol. Its IUPAC name is (Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
• PubChem CID: 6368346
• Molecular Formula: C23H20ClF3N2O3
• Molecular Weight: 464.87 g/mol
• Exact Mass: 464.11
• IUPAC Name: (Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
• SMILES: CCCC1=NN(c2ccc(Cl)cc2)C(=O)C1C/C(=C/c1ccc(C(F)(F)F)cc1)C(=O)O
• InChI: InChI=1S/C23H20ClF3N2O3/c1-2-3-20-19(21(30)29(28-20)18-10-8-17(24)9-11-18)13-15(22(31)32)12-14-4-6-16(7-5-14)23(25,26)27/h4-12,19H,2-3,13H2,1H3,(H,31,32)/b15-12-
• InChIKey: YOONLOIGFQVUOP-QINSGFPZSA-N
• XLogP: 6.04
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.87
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?

The IUPAC name of (Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 6368346) is (Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid.

What is the SMILES notation for (Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?

The canonical SMILES for (Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid is CCCC1=NN(c2ccc(Cl)cc2)C(=O)C1C/C(=C/c1ccc(C(F)(F)F)cc1)C(=O)O.

What is the InChIKey of (Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?

The InChIKey is YOONLOIGFQVUOP-QINSGFPZSA-N. The full InChI is InChI=1S/C23H20ClF3N2O3/c1-2-3-20-19(21(30)29(28-20)18-10-8-17(24)9-11-18)13-15(22(31)32)12-14-4-6-16(7-5-14)23(25,26)27/h4-12,19H,2-3,13H2,1H3,(H,31,32)/b15-12-.

What are the key properties of (Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?

(Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 464.87 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 6368346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).