1-benzyl-5-(1-ethoxyethenyl)-3-[4-(fluoromethyl)phenyl]pyrazole

Name: 1-benzyl-5-(1-ethoxyethenyl)-3-[4-(fluoromethyl)phenyl]pyrazole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₂₁FN₂O — CID 89293642

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-benzyl-5-(1-ethoxyethenyl)-3-[4-(fluoromethyl)phenyl]pyrazole

SMILESC=C(OCC)c1cc(-c2ccc(CF)cc2)nn1Cc1ccccc1

InChIInChI=1S/C21H21FN2O/c1-3-25-16(2)21-13-20(19-11-9-17(14-22)10-12-19)23-24(21)15-18-7-5-4-6-8-18/h4-13H,2-3,14-15H2,1H3

InChIKeyNGRCZWIMBACFCF-UHFFFAOYSA-N

MW336.41 g/mol

LogP5.08

Rot. Bonds7

About 1-benzyl-5-(1-ethoxyethenyl)-3-[4-(fluoromethyl)phenyl]pyrazole

1-benzyl-5-(1-ethoxyethenyl)-3-[4-(fluoromethyl)phenyl]pyrazole (PubChem CID 89293642) has the molecular formula C₂₁H₂₁FN₂O and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-benzyl-5-(1-ethoxyethenyl)-3-[4-(fluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name	1-benzyl-5-(1-ethoxyethenyl)-3-[4-(fluoromethyl)phenyl]pyrazole
PubChem CID	89293642
Molecular Formula	C₂₁H₂₁FN₂O
Molecular Weight	336.41 g/mol
Exact Mass	336.16
IUPAC Name	1-benzyl-5-(1-ethoxyethenyl)-3-[4-(fluoromethyl)phenyl]pyrazole
SMILES	C=C(OCC)c1cc(-c2ccc(CF)cc2)nn1Cc1ccccc1
InChI	InChI=1S/C21H21FN2O/c1-3-25-16(2)21-13-20(19-11-9-17(14-22)10-12-19)23-24(21)15-18-7-5-4-6-8-18/h4-13H,2-3,14-15H2,1H3
InChIKey	NGRCZWIMBACFCF-UHFFFAOYSA-N
XLogP	5.08
TPSA	27.05 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	336.41
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(1-ethoxyethenyl)-3-[4-(fluoromethyl)phenyl]pyrazole?

The IUPAC name of 1-benzyl-5-(1-ethoxyethenyl)-3-[4-(fluoromethyl)phenyl]pyrazole (CID 89293642) is 1-benzyl-5-(1-ethoxyethenyl)-3-[4-(fluoromethyl)phenyl]pyrazole.

What is the SMILES notation for 1-benzyl-5-(1-ethoxyethenyl)-3-[4-(fluoromethyl)phenyl]pyrazole?

The canonical SMILES for 1-benzyl-5-(1-ethoxyethenyl)-3-[4-(fluoromethyl)phenyl]pyrazole is C=C(OCC)c1cc(-c2ccc(CF)cc2)nn1Cc1ccccc1.

What is the InChIKey of 1-benzyl-5-(1-ethoxyethenyl)-3-[4-(fluoromethyl)phenyl]pyrazole?

The InChIKey is NGRCZWIMBACFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O/c1-3-25-16(2)21-13-20(19-11-9-17(14-22)10-12-19)23-24(21)15-18-7-5-4-6-8-18/h4-13H,2-3,14-15H2,1H3.

What are the key properties of 1-benzyl-5-(1-ethoxyethenyl)-3-[4-(fluoromethyl)phenyl]pyrazole?

1-benzyl-5-(1-ethoxyethenyl)-3-[4-(fluoromethyl)phenyl]pyrazole has a molecular weight of 336.41 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-5-(1-ethoxyethenyl)-3-[4-(fluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 89293642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 89293642 — identifiers, structure, computed properties (public domain)

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