2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-chlorophenol

C14H17ClN2O — CID 136603821

IUPAC2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-chlorophenol
SMILESCn1cc(C(C)(C)C)c(-c2cc(Cl)ccc2O)n1
InChIInChI=1S/C14H17ClN2O/c1-14(2,3)11-8-17(4)16-13(11)10-7-9(15)5-6-12(10)18/h5-8,18H,1-4H3
InChIKeyGZLKVMZAUNSRCV-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.74
Rot. Bonds1

About 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-chlorophenol

2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-chlorophenol (PubChem CID 136603821) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-chlorophenol.

Molecular Properties

Compound Name2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-chlorophenol
PubChem CID136603821
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-chlorophenol
SMILESCn1cc(C(C)(C)C)c(-c2cc(Cl)ccc2O)n1
InChIInChI=1S/C14H17ClN2O/c1-14(2,3)11-8-17(4)16-13(11)10-7-9(15)5-6-12(10)18/h5-8,18H,1-4H3
InChIKeyGZLKVMZAUNSRCV-UHFFFAOYSA-N
XLogP3.74
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-chlorophenol?
The IUPAC name of 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-chlorophenol (CID 136603821) is 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-chlorophenol.
What is the SMILES notation for 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-chlorophenol?
The canonical SMILES for 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-chlorophenol is Cn1cc(C(C)(C)C)c(-c2cc(Cl)ccc2O)n1.
What is the InChIKey of 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-chlorophenol?
The InChIKey is GZLKVMZAUNSRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-14(2,3)11-8-17(4)16-13(11)10-7-9(15)5-6-12(10)18/h5-8,18H,1-4H3.
What are the key properties of 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-chlorophenol?
2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-chlorophenol has a molecular weight of 264.76 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-chlorophenol is sourced from PubChem (CID 136603821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).