2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetonitrile

C21H15ClFN3O2 — CID 9447465

About 2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetonitrile

2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetonitrile (PubChem CID 9447465) has the molecular formula C21H15ClFN3O2 and a molecular weight of 395.82 g/mol. Its IUPAC name is 2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetonitrile
• PubChem CID: 9447465
• Molecular Formula: C21H15ClFN3O2
• Molecular Weight: 395.82 g/mol
• Exact Mass: 395.08
• IUPAC Name: 2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetonitrile
• SMILES: Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)c1ccc(OCC#N)cc1
• InChI: InChI=1S/C21H15ClFN3O2/c1-14-19(21(22)26(25-14)17-6-4-16(23)5-7-17)10-11-20(27)15-2-8-18(9-3-15)28-13-12-24/h2-11H,13H2,1H3/b11-10+
• InChIKey: RATGILHCAAGCFC-ZHACJKMWSA-N
• XLogP: 4.77
• TPSA: 67.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.82
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetonitrile?

The IUPAC name of 2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetonitrile (CID 9447465) is 2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetonitrile.

What is the SMILES notation for 2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetonitrile?

The canonical SMILES for 2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetonitrile is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)c1ccc(OCC#N)cc1.

What is the InChIKey of 2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetonitrile?

The InChIKey is RATGILHCAAGCFC-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H15ClFN3O2/c1-14-19(21(22)26(25-14)17-6-4-16(23)5-7-17)10-11-20(27)15-2-8-18(9-3-15)28-13-12-24/h2-11H,13H2,1H3/b11-10+.

What are the key properties of 2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetonitrile?

2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetonitrile has a molecular weight of 395.82 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]phenoxy]acetonitrile is sourced from PubChem (CID 9447465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).