2-(5-amino-3-tert-butylpyrazol-1-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

C21H33N3O — CID 58705222

IUPAC2-(5-amino-3-tert-butylpyrazol-1-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc(C(C)(C)C)cc2N)c1
InChIInChI=1S/C21H33N3O/c1-19(2,3)13-21(7,8)14-9-10-16(25)15(11-14)24-18(22)12-17(23-24)20(4,5)6/h9-12,25H,13,22H2,1-8H3
InChIKeyRIUQCUGFWMLXCR-UHFFFAOYSA-N
MW343.52 g/mol
LogP5.17
Rot. Bonds3

About 2-(5-amino-3-tert-butylpyrazol-1-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(5-amino-3-tert-butylpyrazol-1-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 58705222) has the molecular formula C21H33N3O and a molecular weight of 343.52 g/mol. Its IUPAC name is 2-(5-amino-3-tert-butylpyrazol-1-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(5-amino-3-tert-butylpyrazol-1-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID58705222
Molecular FormulaC21H33N3O
Molecular Weight343.52 g/mol
Exact Mass343.26
IUPAC Name2-(5-amino-3-tert-butylpyrazol-1-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc(C(C)(C)C)cc2N)c1
InChIInChI=1S/C21H33N3O/c1-19(2,3)13-21(7,8)14-9-10-16(25)15(11-14)24-18(22)12-17(23-24)20(4,5)6/h9-12,25H,13,22H2,1-8H3
InChIKeyRIUQCUGFWMLXCR-UHFFFAOYSA-N
XLogP5.17
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.52
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3-tert-butylpyrazol-1-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(5-amino-3-tert-butylpyrazol-1-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 58705222) is 2-(5-amino-3-tert-butylpyrazol-1-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(5-amino-3-tert-butylpyrazol-1-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(5-amino-3-tert-butylpyrazol-1-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc(C(C)(C)C)cc2N)c1.
What is the InChIKey of 2-(5-amino-3-tert-butylpyrazol-1-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is RIUQCUGFWMLXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c1-19(2,3)13-21(7,8)14-9-10-16(25)15(11-14)24-18(22)12-17(23-24)20(4,5)6/h9-12,25H,13,22H2,1-8H3.
What are the key properties of 2-(5-amino-3-tert-butylpyrazol-1-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(5-amino-3-tert-butylpyrazol-1-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 343.52 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-3-tert-butylpyrazol-1-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 58705222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).