5-[5-tert-butyl-2-(3-chlorophenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol

C19H20ClFN2O — CID 118710723

IUPAC5-[5-tert-butyl-2-(3-chlorophenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol
SMILESCC(C)(C)C1=NN(c2cccc(Cl)c2)C(c2ccc(F)c(O)c2)C1
InChIInChI=1S/C19H20ClFN2O/c1-19(2,3)18-11-16(12-7-8-15(21)17(24)9-12)23(22-18)14-6-4-5-13(20)10-14/h4-10,16,24H,11H2,1-3H3
InChIKeyYKVBJUAOAMFYIU-UHFFFAOYSA-N
MW346.83 g/mol
LogP5.54
Rot. Bonds2

About 5-[5-tert-butyl-2-(3-chlorophenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol

5-[5-tert-butyl-2-(3-chlorophenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol (PubChem CID 118710723) has the molecular formula C19H20ClFN2O and a molecular weight of 346.83 g/mol. Its IUPAC name is 5-[5-tert-butyl-2-(3-chlorophenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol.

Molecular Properties

Compound Name5-[5-tert-butyl-2-(3-chlorophenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol
PubChem CID118710723
Molecular FormulaC19H20ClFN2O
Molecular Weight346.83 g/mol
Exact Mass346.12
IUPAC Name5-[5-tert-butyl-2-(3-chlorophenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol
SMILESCC(C)(C)C1=NN(c2cccc(Cl)c2)C(c2ccc(F)c(O)c2)C1
InChIInChI=1S/C19H20ClFN2O/c1-19(2,3)18-11-16(12-7-8-15(21)17(24)9-12)23(22-18)14-6-4-5-13(20)10-14/h4-10,16,24H,11H2,1-3H3
InChIKeyYKVBJUAOAMFYIU-UHFFFAOYSA-N
XLogP5.54
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.83
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-Tert-butyl-2-(3,4-difluorophenyl)-3,4-dihydropyrazol-3-yl]phenol
CID 118710712
4-[2-(3-Chlorophenyl)-5-(2-hydroxyphenyl)-4-methyl-3,4-dihydropyrazol-3-yl]-2-fluorophenol
CID 136931818
4-[5-Tert-butyl-2-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenol
CID 118710711
4-[5-Tert-butyl-2-(2,3,4-trifluorophenyl)-3,4-dihydropyrazol-3-yl]phenol
CID 118710713
4-[5-Tert-butyl-2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-2-chlorophenol
CID 118710722
4-[3-(3-Chlorophenyl)-2-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol
CID 145981790
4-[2,3-Bis(3-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol
CID 145988891
4-[2-(3-Chlorophenyl)-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenol
CID 145989758
4-[2-(4-Chlorophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 15096511
4-[5-Tert-butyl-2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]phenol
CID 102340754
4-[2-(3-Chlorophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 118095304
4-[2-(3-Chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]-2,6-difluorophenol
CID 136931815

Frequently Asked Questions

What is the IUPAC name of 5-[5-tert-butyl-2-(3-chlorophenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol?
The IUPAC name of 5-[5-tert-butyl-2-(3-chlorophenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol (CID 118710723) is 5-[5-tert-butyl-2-(3-chlorophenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol.
What is the SMILES notation for 5-[5-tert-butyl-2-(3-chlorophenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol?
The canonical SMILES for 5-[5-tert-butyl-2-(3-chlorophenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol is CC(C)(C)C1=NN(c2cccc(Cl)c2)C(c2ccc(F)c(O)c2)C1.
What is the InChIKey of 5-[5-tert-butyl-2-(3-chlorophenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol?
The InChIKey is YKVBJUAOAMFYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O/c1-19(2,3)18-11-16(12-7-8-15(21)17(24)9-12)23(22-18)14-6-4-5-13(20)10-14/h4-10,16,24H,11H2,1-3H3.
What are the key properties of 5-[5-tert-butyl-2-(3-chlorophenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol?
5-[5-tert-butyl-2-(3-chlorophenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol has a molecular weight of 346.83 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-tert-butyl-2-(3-chlorophenyl)-3,4-dihydropyrazol-3-yl]-2-fluorophenol is sourced from PubChem (CID 118710723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).