[4-(3-methylphenyl)-2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl] benzoate

C24H19F3N2O2 — CID 175547522

IUPAC[4-(3-methylphenyl)-2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl] benzoate
SMILESCc1cccc(C2C(C(F)(F)F)=NN(c3ccccc3)C2OC(=O)c2ccccc2)c1
InChIInChI=1S/C24H19F3N2O2/c1-16-9-8-12-18(15-16)20-21(24(25,26)27)28-29(19-13-6-3-7-14-19)22(20)31-23(30)17-10-4-2-5-11-17/h2-15,20,22H,1H3
InChIKeyWHOIZUUKKBVBDP-UHFFFAOYSA-N
MW424.42 g/mol
LogP5.70
Rot. Bonds4

About [4-(3-methylphenyl)-2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl] benzoate

[4-(3-methylphenyl)-2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl] benzoate (PubChem CID 175547522) has the molecular formula C24H19F3N2O2 and a molecular weight of 424.42 g/mol. Its IUPAC name is [4-(3-methylphenyl)-2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl] benzoate.

Molecular Properties

Compound Name[4-(3-methylphenyl)-2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl] benzoate
PubChem CID175547522
Molecular FormulaC24H19F3N2O2
Molecular Weight424.42 g/mol
Exact Mass424.14
IUPAC Name[4-(3-methylphenyl)-2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl] benzoate
SMILESCc1cccc(C2C(C(F)(F)F)=NN(c3ccccc3)C2OC(=O)c2ccccc2)c1
InChIInChI=1S/C24H19F3N2O2/c1-16-9-8-12-18(15-16)20-21(24(25,26)27)28-29(19-13-6-3-7-14-19)22(20)31-23(30)17-10-4-2-5-11-17/h2-15,20,22H,1H3
InChIKeyWHOIZUUKKBVBDP-UHFFFAOYSA-N
XLogP5.70
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.42
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3-methylphenyl)-2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl] benzoate?
The IUPAC name of [4-(3-methylphenyl)-2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl] benzoate (CID 175547522) is [4-(3-methylphenyl)-2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl] benzoate.
What is the SMILES notation for [4-(3-methylphenyl)-2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl] benzoate?
The canonical SMILES for [4-(3-methylphenyl)-2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl] benzoate is Cc1cccc(C2C(C(F)(F)F)=NN(c3ccccc3)C2OC(=O)c2ccccc2)c1.
What is the InChIKey of [4-(3-methylphenyl)-2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl] benzoate?
The InChIKey is WHOIZUUKKBVBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O2/c1-16-9-8-12-18(15-16)20-21(24(25,26)27)28-29(19-13-6-3-7-14-19)22(20)31-23(30)17-10-4-2-5-11-17/h2-15,20,22H,1H3.
What are the key properties of [4-(3-methylphenyl)-2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl] benzoate?
[4-(3-methylphenyl)-2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl] benzoate has a molecular weight of 424.42 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylphenyl)-2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl] benzoate is sourced from PubChem (CID 175547522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).