1-[5-amino-2-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]phenyl]propan-1-one

C15H19N3O2 — CID 166919213

IUPAC1-[5-amino-2-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]phenyl]propan-1-one
SMILESCCC(=O)c1cc(N)ccc1-n1cc(C(C)(C)O)cn1
InChIInChI=1S/C15H19N3O2/c1-4-14(19)12-7-11(16)5-6-13(12)18-9-10(8-17-18)15(2,3)20/h5-9,20H,4,16H2,1-3H3
InChIKeyLAUFXOPFJWNZQF-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.27
Rot. Bonds4

About 1-[5-amino-2-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]phenyl]propan-1-one

1-[5-amino-2-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]phenyl]propan-1-one (PubChem CID 166919213) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-[5-amino-2-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[5-amino-2-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]phenyl]propan-1-one
PubChem CID166919213
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-[5-amino-2-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]phenyl]propan-1-one
SMILESCCC(=O)c1cc(N)ccc1-n1cc(C(C)(C)O)cn1
InChIInChI=1S/C15H19N3O2/c1-4-14(19)12-7-11(16)5-6-13(12)18-9-10(8-17-18)15(2,3)20/h5-9,20H,4,16H2,1-3H3
InChIKeyLAUFXOPFJWNZQF-UHFFFAOYSA-N
XLogP2.27
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]phenyl]propan-1-one?
The IUPAC name of 1-[5-amino-2-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]phenyl]propan-1-one (CID 166919213) is 1-[5-amino-2-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-[5-amino-2-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]phenyl]propan-1-one?
The canonical SMILES for 1-[5-amino-2-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]phenyl]propan-1-one is CCC(=O)c1cc(N)ccc1-n1cc(C(C)(C)O)cn1.
What is the InChIKey of 1-[5-amino-2-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]phenyl]propan-1-one?
The InChIKey is LAUFXOPFJWNZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-4-14(19)12-7-11(16)5-6-13(12)18-9-10(8-17-18)15(2,3)20/h5-9,20H,4,16H2,1-3H3.
What are the key properties of 1-[5-amino-2-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]phenyl]propan-1-one?
1-[5-amino-2-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]phenyl]propan-1-one has a molecular weight of 273.34 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]phenyl]propan-1-one is sourced from PubChem (CID 166919213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).