1-(4-methoxyphenyl)-4-(2-methylidenepent-4-enyl)-5-phenyl-3-(trifluoromethyl)pyrazole

C23H21F3N2O — CID 135065785

IUPAC1-(4-methoxyphenyl)-4-(2-methylidenepent-4-enyl)-5-phenyl-3-(trifluoromethyl)pyrazole
SMILESC=CCC(=C)Cc1c(C(F)(F)F)nn(-c2ccc(OC)cc2)c1-c1ccccc1
InChIInChI=1S/C23H21F3N2O/c1-4-8-16(2)15-20-21(17-9-6-5-7-10-17)28(27-22(20)23(24,25)26)18-11-13-19(29-3)14-12-18/h4-7,9-14H,1-2,8,15H2,3H3
InChIKeyDKAISUOHMQPNQO-UHFFFAOYSA-N
MW398.43 g/mol
LogP6.24
Rot. Bonds7

About 1-(4-methoxyphenyl)-4-(2-methylidenepent-4-enyl)-5-phenyl-3-(trifluoromethyl)pyrazole

1-(4-methoxyphenyl)-4-(2-methylidenepent-4-enyl)-5-phenyl-3-(trifluoromethyl)pyrazole (PubChem CID 135065785) has the molecular formula C23H21F3N2O and a molecular weight of 398.43 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-(2-methylidenepent-4-enyl)-5-phenyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-(2-methylidenepent-4-enyl)-5-phenyl-3-(trifluoromethyl)pyrazole
PubChem CID135065785
Molecular FormulaC23H21F3N2O
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name1-(4-methoxyphenyl)-4-(2-methylidenepent-4-enyl)-5-phenyl-3-(trifluoromethyl)pyrazole
SMILESC=CCC(=C)Cc1c(C(F)(F)F)nn(-c2ccc(OC)cc2)c1-c1ccccc1
InChIInChI=1S/C23H21F3N2O/c1-4-8-16(2)15-20-21(17-9-6-5-7-10-17)28(27-22(20)23(24,25)26)18-11-13-19(29-3)14-12-18/h4-7,9-14H,1-2,8,15H2,3H3
InChIKeyDKAISUOHMQPNQO-UHFFFAOYSA-N
XLogP6.24
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-trifluoromethylpyrazole
CID 4306515
3-(Difluoromethyl)-1-(4-methoxyphenyl)-5-(4-(methylsulfinyl)phenyl)pyrazole
CID 132932
1-(4-Methoxyphenyl)-3-(trifluoromethyl)-5-(4-sulfamoylphenyl)-1H-pyrazole
CID 10786971
N-{1-Ethyl-3-[1-(4-methoxy-phenyl)-5-p-tolyl-1H-pyrazol-3-yl]-prop-2-ynyl}-N-hydroxy-acetamide
CID 9844110
2,2,2-Trifluoro-N-hydroxy-N-{3-[1-(4-methoxy-phenyl)-5-p-tolyl-1H-pyrazol-3-yl]-1-methyl-prop-2-ynyl}-acetamide
CID 9868035
N-Hydroxy-N-{3-[1-(4-methoxy-phenyl)-5-p-tolyl-1H-pyrazol-3-yl]-prop-2-ynyl}-acetamide
CID 9929521
6-(4-Ethoxy-phenyl)-1-(4-fluoro-phenyl)-4,5,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine
CID 10068070
1-(4-Chloro-phenyl)-5-(4-methoxy-phenyl)-3-trifluoromethyl-1H-pyrazole
CID 10360688
6-(4-Ethoxy-phenyl)-1,5,7-trimethyl-4-phenyl-6H-pyrrolo[3,4-d]pyridazine
CID 10450984
1,5-Bis(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole
CID 10569712
N-Hydroxy-N-{3-[1-(4-methoxy-phenyl)-5-p-tolyl-1H-pyrazol-3-yl]-1-methyl-prop-2-ynyl}-acetamide
CID 15461758
methyl-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-pyrazol-3-yl]prop-2-ynyl(hydroxy)carbamate
CID 15518470

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-(2-methylidenepent-4-enyl)-5-phenyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(4-methoxyphenyl)-4-(2-methylidenepent-4-enyl)-5-phenyl-3-(trifluoromethyl)pyrazole (CID 135065785) is 1-(4-methoxyphenyl)-4-(2-methylidenepent-4-enyl)-5-phenyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-(2-methylidenepent-4-enyl)-5-phenyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(4-methoxyphenyl)-4-(2-methylidenepent-4-enyl)-5-phenyl-3-(trifluoromethyl)pyrazole is C=CCC(=C)Cc1c(C(F)(F)F)nn(-c2ccc(OC)cc2)c1-c1ccccc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-(2-methylidenepent-4-enyl)-5-phenyl-3-(trifluoromethyl)pyrazole?
The InChIKey is DKAISUOHMQPNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O/c1-4-8-16(2)15-20-21(17-9-6-5-7-10-17)28(27-22(20)23(24,25)26)18-11-13-19(29-3)14-12-18/h4-7,9-14H,1-2,8,15H2,3H3.
What are the key properties of 1-(4-methoxyphenyl)-4-(2-methylidenepent-4-enyl)-5-phenyl-3-(trifluoromethyl)pyrazole?
1-(4-methoxyphenyl)-4-(2-methylidenepent-4-enyl)-5-phenyl-3-(trifluoromethyl)pyrazole has a molecular weight of 398.43 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-(2-methylidenepent-4-enyl)-5-phenyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 135065785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).