(Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide

C37H29FN6O3 — CID 18806142

About (Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide

(Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 18806142) has the molecular formula C37H29FN6O3 and a molecular weight of 624.68 g/mol. Its IUPAC name is (Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 18806142
• Molecular Formula: C37H29FN6O3
• Molecular Weight: 624.68 g/mol
• Exact Mass: 624.23
• IUPAC Name: (Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
• SMILES: Cc1c(NC(=O)/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccc(F)cc3)c2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C37H29FN6O3/c1-25-34(37(46)44(42(25)2)32-13-7-4-8-14-32)40-36(45)28(22-39)20-29-23-43(31-11-5-3-6-12-31)41-35(29)27-10-9-15-33(21-27)47-24-26-16-18-30(38)19-17-26/h3-21,23H,24H2,1-2H3,(H,40,45)/b28-20-
• InChIKey: QIRVOWKOLLGXCQ-RRAHZORUSA-N
• XLogP: 6.60
• TPSA: 106.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.68
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide (CID 18806142) is (Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide is Cc1c(NC(=O)/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccc(F)cc3)c2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of (Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide?

The InChIKey is QIRVOWKOLLGXCQ-RRAHZORUSA-N. The full InChI is InChI=1S/C37H29FN6O3/c1-25-34(37(46)44(42(25)2)32-13-7-4-8-14-32)40-36(45)28(22-39)20-29-23-43(31-11-5-3-6-12-31)41-35(29)27-10-9-15-33(21-27)47-24-26-16-18-30(38)19-17-26/h3-21,23H,24H2,1-2H3,(H,40,45)/b28-20-.

What are the key properties of (Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide?

(Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 624.68 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 18806142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).