2-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]-4-chlorophenol

C19H19ClN2O — CID 776016

IUPAC2-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]-4-chlorophenol
SMILESCC(C)(C)c1ccc(-c2cc(-c3cc(Cl)ccc3O)[nH]n2)cc1
InChIInChI=1S/C19H19ClN2O/c1-19(2,3)13-6-4-12(5-7-13)16-11-17(22-21-16)15-10-14(20)8-9-18(15)23/h4-11,23H,1-3H3,(H,21,22)
InChIKeyOUKPMTZUJSEDBQ-UHFFFAOYSA-N
MW326.83 g/mol
LogP5.40
Rot. Bonds2

About 2-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]-4-chlorophenol

2-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]-4-chlorophenol (PubChem CID 776016) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]-4-chlorophenol.

Molecular Properties

Compound Name2-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]-4-chlorophenol
PubChem CID776016
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name2-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]-4-chlorophenol
SMILESCC(C)(C)c1ccc(-c2cc(-c3cc(Cl)ccc3O)[nH]n2)cc1
InChIInChI=1S/C19H19ClN2O/c1-19(2,3)13-6-4-12(5-7-13)16-11-17(22-21-16)15-10-14(20)8-9-18(15)23/h4-11,23H,1-3H3,(H,21,22)
InChIKeyOUKPMTZUJSEDBQ-UHFFFAOYSA-N
XLogP5.40
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.83
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-Chloro-2-(1H-pyrazol-3-yl)phenol
CID 87756
Vrt-532
CID 781239
2-[5-(2-Fluorophenyl)-1H-pyrazol-3-yl]phenol
CID 136226476
2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]phenol
CID 699643
2-(5-(4-fluorophenyl)-1H-pyrazol-3-yl)phenol
CID 759784
2-[5-(4-tert-Butyl-phenyl)-1H-pyrazol-3-yl]-phenol
CID 775984
5-Methyl-2-(5-p-tolyl-1H-pyrazol-3-yl)-phenol
CID 775990
2-[5-(4-Fluoro-phenyl)-1H-pyrazol-3-yl]-5-methyl-phenol
CID 781217
2-(5-phenyl-1H-pyrazol-3-yl)phenol
CID 781202
4-chloro-2-(5-phenyl-1H-pyrazol-3-yl)phenol
CID 781244
2-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]phenol
CID 644655
4-(4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl)benzene-1,3-diol
CID 662991

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]-4-chlorophenol?
The IUPAC name of 2-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]-4-chlorophenol (CID 776016) is 2-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]-4-chlorophenol.
What is the SMILES notation for 2-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]-4-chlorophenol?
The canonical SMILES for 2-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]-4-chlorophenol is CC(C)(C)c1ccc(-c2cc(-c3cc(Cl)ccc3O)[nH]n2)cc1.
What is the InChIKey of 2-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]-4-chlorophenol?
The InChIKey is OUKPMTZUJSEDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O/c1-19(2,3)13-6-4-12(5-7-13)16-11-17(22-21-16)15-10-14(20)8-9-18(15)23/h4-11,23H,1-3H3,(H,21,22).
What are the key properties of 2-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]-4-chlorophenol?
2-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]-4-chlorophenol has a molecular weight of 326.83 g/mol, XLogP of 5.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-tert-butylphenyl)-1H-pyrazol-5-yl]-4-chlorophenol is sourced from PubChem (CID 776016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).