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

C21H21FN2O — CID 89293642

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 Name1-benzyl-5-(1-ethoxyethenyl)-3-[4-(fluoromethyl)phenyl]pyrazole
PubChem CID89293642
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name1-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
XLogP5.08
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.41
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cizolirtine
CID 132412
2-[(1-Benzyl-5-phenylpyrazol-3-yl)methoxy]-2-methylpropanoic acid
CID 168298595
Ethyl 1-benzyl-3-p-tolyl-1H-pyrazole-5-carboxylate
CID 15990984
3-[[4-(2-Methylpyrazol-3-yl)phenyl]-phenylmethoxy]azetidine-1-carbonitrile
CID 156018646
1H-Pyrazole-1-ethanol, 3,5-dimethyl-alpha-phenyl-, 1-acetate
CID 658211
2-(3,5-Dimethyl-1H-pyrazol-1-yl)-1-(4-methylphenyl)ethan-1-ol
CID 3511640
2-(4-Methylphenyl)-3-oxa-6,9,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),10,12,14-tetraene
CID 44144299
4-(4-Tert-butylphenyl)-2-(3-ethyl-1-methylpyrazol-5-yl)-4,5-dihydro-1,3-oxazole
CID 56965285
Cizolirtine, (+)-
CID 3037765
5-(3-Methoxyphenyl)-1-methyl-3-phenylpyrazole
CID 44451823
(7Z)-7-benzylidene-3-phenyl-1-propyl-4H-pyrano[3,4-d]pyrazole
CID 12532320
2-[5-(Hydroxymethyl)-3-phenylpyrazol-1-yl]-1-phenylethanol
CID 50908372

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).