4-chloro-2-[[(1-methylpyrazol-4-yl)amino]methyl]phenol

C11H12ClN3O — CID 43534906

IUPAC4-chloro-2-[[(1-methylpyrazol-4-yl)amino]methyl]phenol
SMILESCn1cc(NCc2cc(Cl)ccc2O)cn1
InChIInChI=1S/C11H12ClN3O/c1-15-7-10(6-14-15)13-5-8-4-9(12)2-3-11(8)16/h2-4,6-7,13,16H,5H2,1H3
InChIKeyAZASOHCAJSWKNB-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.39
Rot. Bonds3

About 4-chloro-2-[[(1-methylpyrazol-4-yl)amino]methyl]phenol

4-chloro-2-[[(1-methylpyrazol-4-yl)amino]methyl]phenol (PubChem CID 43534906) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 4-chloro-2-[[(1-methylpyrazol-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[(1-methylpyrazol-4-yl)amino]methyl]phenol
PubChem CID43534906
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name4-chloro-2-[[(1-methylpyrazol-4-yl)amino]methyl]phenol
SMILESCn1cc(NCc2cc(Cl)ccc2O)cn1
InChIInChI=1S/C11H12ClN3O/c1-15-7-10(6-14-15)13-5-8-4-9(12)2-3-11(8)16/h2-4,6-7,13,16H,5H2,1H3
InChIKeyAZASOHCAJSWKNB-UHFFFAOYSA-N
XLogP2.39
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.39
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 4-chloro-2-[[(1-methylpyrazol-4-yl)amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[(1-methylpyrazol-4-yl)amino]methyl]phenol (CID 43534906) is 4-chloro-2-[[(1-methylpyrazol-4-yl)amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[(1-methylpyrazol-4-yl)amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[(1-methylpyrazol-4-yl)amino]methyl]phenol is Cn1cc(NCc2cc(Cl)ccc2O)cn1.
What is the InChIKey of 4-chloro-2-[[(1-methylpyrazol-4-yl)amino]methyl]phenol?
The InChIKey is AZASOHCAJSWKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-15-7-10(6-14-15)13-5-8-4-9(12)2-3-11(8)16/h2-4,6-7,13,16H,5H2,1H3.
What are the key properties of 4-chloro-2-[[(1-methylpyrazol-4-yl)amino]methyl]phenol?
4-chloro-2-[[(1-methylpyrazol-4-yl)amino]methyl]phenol has a molecular weight of 237.69 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(1-methylpyrazol-4-yl)amino]methyl]phenol is sourced from PubChem (CID 43534906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).