5-(5-amino-1H-pyrazol-4-yl)-2-tert-butyl-4-methoxyphenol

C14H19N3O2 — CID 117407750

IUPAC5-(5-amino-1H-pyrazol-4-yl)-2-tert-butyl-4-methoxyphenol
SMILESCOc1cc(C(C)(C)C)c(O)cc1-c1cn[nH]c1N
InChIInChI=1S/C14H19N3O2/c1-14(2,3)10-6-12(19-4)8(5-11(10)18)9-7-16-17-13(9)15/h5-7,18H,1-4H3,(H3,15,16,17)
InChIKeyWTKKAXZZCPNLFK-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.67
Rot. Bonds2

About 5-(5-amino-1H-pyrazol-4-yl)-2-tert-butyl-4-methoxyphenol

5-(5-amino-1H-pyrazol-4-yl)-2-tert-butyl-4-methoxyphenol (PubChem CID 117407750) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 5-(5-amino-1H-pyrazol-4-yl)-2-tert-butyl-4-methoxyphenol.

Molecular Properties

Compound Name5-(5-amino-1H-pyrazol-4-yl)-2-tert-butyl-4-methoxyphenol
PubChem CID117407750
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name5-(5-amino-1H-pyrazol-4-yl)-2-tert-butyl-4-methoxyphenol
SMILESCOc1cc(C(C)(C)C)c(O)cc1-c1cn[nH]c1N
InChIInChI=1S/C14H19N3O2/c1-14(2,3)10-6-12(19-4)8(5-11(10)18)9-7-16-17-13(9)15/h5-7,18H,1-4H3,(H3,15,16,17)
InChIKeyWTKKAXZZCPNLFK-UHFFFAOYSA-N
XLogP2.67
TPSA84.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-1H-pyrazol-4-yl)-2-tert-butyl-4-methoxyphenol?
The IUPAC name of 5-(5-amino-1H-pyrazol-4-yl)-2-tert-butyl-4-methoxyphenol (CID 117407750) is 5-(5-amino-1H-pyrazol-4-yl)-2-tert-butyl-4-methoxyphenol.
What is the SMILES notation for 5-(5-amino-1H-pyrazol-4-yl)-2-tert-butyl-4-methoxyphenol?
The canonical SMILES for 5-(5-amino-1H-pyrazol-4-yl)-2-tert-butyl-4-methoxyphenol is COc1cc(C(C)(C)C)c(O)cc1-c1cn[nH]c1N.
What is the InChIKey of 5-(5-amino-1H-pyrazol-4-yl)-2-tert-butyl-4-methoxyphenol?
The InChIKey is WTKKAXZZCPNLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-14(2,3)10-6-12(19-4)8(5-11(10)18)9-7-16-17-13(9)15/h5-7,18H,1-4H3,(H3,15,16,17).
What are the key properties of 5-(5-amino-1H-pyrazol-4-yl)-2-tert-butyl-4-methoxyphenol?
5-(5-amino-1H-pyrazol-4-yl)-2-tert-butyl-4-methoxyphenol has a molecular weight of 261.32 g/mol, XLogP of 2.67, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-1H-pyrazol-4-yl)-2-tert-butyl-4-methoxyphenol is sourced from PubChem (CID 117407750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).