4-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chlorophenol

C19H18Cl2N2O — CID 136951548

IUPAC4-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chlorophenol
SMILESCC(C)(C)c1cc(-c2ccc(O)c(Cl)c2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H18Cl2N2O/c1-19(2,3)18-11-16(12-4-9-17(24)15(21)10-12)23(22-18)14-7-5-13(20)6-8-14/h4-11,24H,1-3H3
InChIKeyZLRFODVXGAQAGF-UHFFFAOYSA-N
MW361.27 g/mol
LogP5.85
Rot. Bonds2

About 4-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chlorophenol

4-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chlorophenol (PubChem CID 136951548) has the molecular formula C19H18Cl2N2O and a molecular weight of 361.27 g/mol. Its IUPAC name is 4-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chlorophenol.

Molecular Properties

Compound Name4-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chlorophenol
PubChem CID136951548
Molecular FormulaC19H18Cl2N2O
Molecular Weight361.27 g/mol
Exact Mass360.08
IUPAC Name4-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chlorophenol
SMILESCC(C)(C)c1cc(-c2ccc(O)c(Cl)c2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H18Cl2N2O/c1-19(2,3)18-11-16(12-4-9-17(24)15(21)10-12)23(22-18)14-7-5-13(20)6-8-14/h4-11,24H,1-3H3
InChIKeyZLRFODVXGAQAGF-UHFFFAOYSA-N
XLogP5.85
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.27
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]benzenol
CID 1478286
4-[5-Tert-butyl-2-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-2-chlorophenol
CID 118710722
Estrogen receptor-agonist-1
CID 135494350
1-Phenyl-3,5-bis(4-hydroxyphenyl)-4-ethyl-1H-pyrazole
CID 135515457
4-[3-(4-Hydroxyphenyl)-1-phenylpyrazol-5-yl]phenol
CID 136099147
4-(4-Ethyl-1,5-diphenyl-1H-pyrazol-3-yl)phenol
CID 135409791
4-[4-Butyl-3-(4-hydroxyphenyl)-1-phenylpyrazol-5-yl]phenol
CID 135415085
Phenol, 4,4'-(4-methyl-1-phenyl-1H-pyrazole-3,5-diyl)bis-
CID 135462267
4-[3-(4-Hydroxyphenyl)-4-(2-methylpropyl)-1-phenylpyrazol-5-yl]phenol
CID 135528749
4-(4-Ethyl-1,3-diphenylpyrazol-5-yl)phenol
CID 136130348
2-[1-(4-Chlorophenyl)-5-methyl-pyrazol-3-yl]-4,5-dimethyl-phenol
CID 135465508
4-chloro-2-[3-[(E)-2-(4-chlorophenyl)ethenyl]-1-phenylpyrazol-5-yl]phenol
CID 172438899

Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chlorophenol?
The IUPAC name of 4-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chlorophenol (CID 136951548) is 4-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chlorophenol.
What is the SMILES notation for 4-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chlorophenol?
The canonical SMILES for 4-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chlorophenol is CC(C)(C)c1cc(-c2ccc(O)c(Cl)c2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chlorophenol?
The InChIKey is ZLRFODVXGAQAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O/c1-19(2,3)18-11-16(12-4-9-17(24)15(21)10-12)23(22-18)14-7-5-13(20)6-8-14/h4-11,24H,1-3H3.
What are the key properties of 4-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chlorophenol?
4-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chlorophenol has a molecular weight of 361.27 g/mol, XLogP of 5.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chlorophenol is sourced from PubChem (CID 136951548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).