2,4-dichloro-6-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol

C13H15Cl2N3O — CID 55131244

IUPAC2,4-dichloro-6-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol
SMILESCC(C)n1cc(NCc2cc(Cl)cc(Cl)c2O)cn1
InChIInChI=1S/C13H15Cl2N3O/c1-8(2)18-7-11(6-17-18)16-5-9-3-10(14)4-12(15)13(9)19/h3-4,6-8,16,19H,5H2,1-2H3
InChIKeyZOMVGPJZFBYRNI-UHFFFAOYSA-N
MW300.19 g/mol
LogP4.09
Rot. Bonds4

About 2,4-dichloro-6-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol

2,4-dichloro-6-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol (PubChem CID 55131244) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is 2,4-dichloro-6-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol
PubChem CID55131244
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Name2,4-dichloro-6-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol
SMILESCC(C)n1cc(NCc2cc(Cl)cc(Cl)c2O)cn1
InChIInChI=1S/C13H15Cl2N3O/c1-8(2)18-7-11(6-17-18)16-5-9-3-10(14)4-12(15)13(9)19/h3-4,6-8,16,19H,5H2,1-2H3
InChIKeyZOMVGPJZFBYRNI-UHFFFAOYSA-N
XLogP4.09
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol (CID 55131244) is 2,4-dichloro-6-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol is CC(C)n1cc(NCc2cc(Cl)cc(Cl)c2O)cn1.
What is the InChIKey of 2,4-dichloro-6-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol?
The InChIKey is ZOMVGPJZFBYRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c1-8(2)18-7-11(6-17-18)16-5-9-3-10(14)4-12(15)13(9)19/h3-4,6-8,16,19H,5H2,1-2H3.
What are the key properties of 2,4-dichloro-6-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol?
2,4-dichloro-6-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol has a molecular weight of 300.19 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol is sourced from PubChem (CID 55131244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).