5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

C22H17ClFN5O2 — CID 5287076

About 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5287076) has the molecular formula C22H17ClFN5O2 and a molecular weight of 437.86 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
• PubChem CID: 5287076
• Molecular Formula: C22H17ClFN5O2
• Molecular Weight: 437.86 g/mol
• Exact Mass: 437.11
• IUPAC Name: 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
• SMILES: N#C/C(=C\c1ccc(OCc2c(F)cccc2Cl)cc1)c1nn(CCO)c(N)c1C#N
• InChI: InChI=1S/C22H17ClFN5O2/c23-19-2-1-3-20(24)18(19)13-31-16-6-4-14(5-7-16)10-15(11-25)21-17(12-26)22(27)29(28-21)8-9-30/h1-7,10,30H,8-9,13,27H2/b15-10+
• InChIKey: IGOYNHSEMVUGRN-XNTDXEJSSA-N
• XLogP: 3.76
• TPSA: 120.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.86
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

The IUPAC name of 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5287076) is 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

What is the SMILES notation for 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

The canonical SMILES for 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is N#C/C(=C\c1ccc(OCc2c(F)cccc2Cl)cc1)c1nn(CCO)c(N)c1C#N.

What is the InChIKey of 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

The InChIKey is IGOYNHSEMVUGRN-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H17ClFN5O2/c23-19-2-1-3-20(24)18(19)13-31-16-6-4-14(5-7-16)10-15(11-25)21-17(12-26)22(27)29(28-21)8-9-30/h1-7,10,30H,8-9,13,27H2/b15-10+.

What are the key properties of 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 437.86 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5287076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).