4-[5-tert-butyl-2-(2,3,4-trifluorophenyl)-3,4-dihydropyrazol-3-yl]phenol

C19H19F3N2O — CID 118710713

IUPAC4-[5-tert-butyl-2-(2,3,4-trifluorophenyl)-3,4-dihydropyrazol-3-yl]phenol
SMILESCC(C)(C)C1=NN(c2ccc(F)c(F)c2F)C(c2ccc(O)cc2)C1
InChIInChI=1S/C19H19F3N2O/c1-19(2,3)16-10-15(11-4-6-12(25)7-5-11)24(23-16)14-9-8-13(20)17(21)18(14)22/h4-9,15,25H,10H2,1-3H3
InChIKeyRDAIYPYLHQHYKX-UHFFFAOYSA-N
MW348.37 g/mol
LogP5.16
Rot. Bonds2

About 4-[5-tert-butyl-2-(2,3,4-trifluorophenyl)-3,4-dihydropyrazol-3-yl]phenol

4-[5-tert-butyl-2-(2,3,4-trifluorophenyl)-3,4-dihydropyrazol-3-yl]phenol (PubChem CID 118710713) has the molecular formula C19H19F3N2O and a molecular weight of 348.37 g/mol. Its IUPAC name is 4-[5-tert-butyl-2-(2,3,4-trifluorophenyl)-3,4-dihydropyrazol-3-yl]phenol.

Molecular Properties

Compound Name4-[5-tert-butyl-2-(2,3,4-trifluorophenyl)-3,4-dihydropyrazol-3-yl]phenol
PubChem CID118710713
Molecular FormulaC19H19F3N2O
Molecular Weight348.37 g/mol
Exact Mass348.14
IUPAC Name4-[5-tert-butyl-2-(2,3,4-trifluorophenyl)-3,4-dihydropyrazol-3-yl]phenol
SMILESCC(C)(C)C1=NN(c2ccc(F)c(F)c2F)C(c2ccc(O)cc2)C1
InChIInChI=1S/C19H19F3N2O/c1-19(2,3)16-10-15(11-4-6-12(25)7-5-11)24(23-16)14-9-8-13(20)17(21)18(14)22/h4-9,15,25H,10H2,1-3H3
InChIKeyRDAIYPYLHQHYKX-UHFFFAOYSA-N
XLogP5.16
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.37
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(1-phenyl-4,5-dihydro-1H-pyrazol-3-yl)phenol
CID 135505744
2-[5-(4-methoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl]phenol
CID 4419144
4-[5-Tert-butyl-2-(3,4-difluorophenyl)-3,4-dihydropyrazol-3-yl]phenol
CID 118710712
5-[5-Tert-butyl-2-(3-chlorophenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol
CID 118710723
4-[2-(3-Chlorophenyl)-5-(2-hydroxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]-2-fluorophenol
CID 136931818
2-[5-(4-fluorophenyl)-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl]phenol
CID 3716559
4-[1-(4-Phenyl-piperazin-1-ylimino)-ethyl]-phenol
CID 135426057
2-(1,5-diphenyl-4,5-dihydro-1H-pyrazol-3-yl)phenol
CID 248317
4,5-Dihydro-(1H)-pyrazole derivative, 2g
CID 135475845
4-[5-(4-Fluorophenyl)-1-(4-nitrophenyl)-4,5-dihydropyrazol-3-YL]phenol
CID 2848661
4-[5-Tert-butyl-2-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol
CID 118710711
4-[5-Tert-butyl-2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-2-chlorophenol
CID 118710722

Frequently Asked Questions

What is the IUPAC name of 4-[5-tert-butyl-2-(2,3,4-trifluorophenyl)-3,4-dihydropyrazol-3-yl]phenol?
The IUPAC name of 4-[5-tert-butyl-2-(2,3,4-trifluorophenyl)-3,4-dihydropyrazol-3-yl]phenol (CID 118710713) is 4-[5-tert-butyl-2-(2,3,4-trifluorophenyl)-3,4-dihydropyrazol-3-yl]phenol.
What is the SMILES notation for 4-[5-tert-butyl-2-(2,3,4-trifluorophenyl)-3,4-dihydropyrazol-3-yl]phenol?
The canonical SMILES for 4-[5-tert-butyl-2-(2,3,4-trifluorophenyl)-3,4-dihydropyrazol-3-yl]phenol is CC(C)(C)C1=NN(c2ccc(F)c(F)c2F)C(c2ccc(O)cc2)C1.
What is the InChIKey of 4-[5-tert-butyl-2-(2,3,4-trifluorophenyl)-3,4-dihydropyrazol-3-yl]phenol?
The InChIKey is RDAIYPYLHQHYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O/c1-19(2,3)16-10-15(11-4-6-12(25)7-5-11)24(23-16)14-9-8-13(20)17(21)18(14)22/h4-9,15,25H,10H2,1-3H3.
What are the key properties of 4-[5-tert-butyl-2-(2,3,4-trifluorophenyl)-3,4-dihydropyrazol-3-yl]phenol?
4-[5-tert-butyl-2-(2,3,4-trifluorophenyl)-3,4-dihydropyrazol-3-yl]phenol has a molecular weight of 348.37 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-tert-butyl-2-(2,3,4-trifluorophenyl)-3,4-dihydropyrazol-3-yl]phenol is sourced from PubChem (CID 118710713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).