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

C22H20ClFN2O3 — CID 6370190

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

(Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-(4-fluorophenyl)prop-2-enoic acid (PubChem CID 6370190) has the molecular formula C22H20ClFN2O3 and a molecular weight of 414.86 g/mol. Its IUPAC name is (Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-(4-fluorophenyl)prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-(4-fluorophenyl)prop-2-enoic acid
• PubChem CID: 6370190
• Molecular Formula: C22H20ClFN2O3
• Molecular Weight: 414.86 g/mol
• Exact Mass: 414.11
• IUPAC Name: (Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-(4-fluorophenyl)prop-2-enoic acid
• SMILES: CCCC1=NN(c2ccc(Cl)cc2)C(=O)C1C/C(=C/c1ccc(F)cc1)C(=O)O
• InChI: InChI=1S/C22H20ClFN2O3/c1-2-3-20-19(21(27)26(25-20)18-10-6-16(23)7-11-18)13-15(22(28)29)12-14-4-8-17(24)9-5-14/h4-12,19H,2-3,13H2,1H3,(H,28,29)/b15-12-
• InChIKey: BMSUDWBKUHOWSU-QINSGFPZSA-N
• XLogP: 5.16
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.86
LogP ≤ 5	5.16
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-fluorophenyl)prop-2-enoic acid?

The IUPAC name of (Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-(4-fluorophenyl)prop-2-enoic acid (CID 6370190) is (Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-(4-fluorophenyl)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-fluorophenyl)prop-2-enoic acid?

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

The InChIKey is BMSUDWBKUHOWSU-QINSGFPZSA-N. The full InChI is InChI=1S/C22H20ClFN2O3/c1-2-3-20-19(21(27)26(25-20)18-10-6-16(23)7-11-18)13-15(22(28)29)12-14-4-8-17(24)9-5-14/h4-12,19H,2-3,13H2,1H3,(H,28,29)/b15-12-.

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

(Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-(4-fluorophenyl)prop-2-enoic acid has a molecular weight of 414.86 g/mol, XLogP of 5.16, 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-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 6370190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).