2-chloro-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol

C12H14ClN3O — CID 112554197

IUPAC2-chloro-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol
SMILESCn1cc(CNCc2cccc(Cl)c2O)cn1
InChIInChI=1S/C12H14ClN3O/c1-16-8-9(6-15-16)5-14-7-10-3-2-4-11(13)12(10)17/h2-4,6,8,14,17H,5,7H2,1H3
InChIKeyWKIRMZJUYBPGEM-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.07
Rot. Bonds4

About 2-chloro-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol

2-chloro-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol (PubChem CID 112554197) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 2-chloro-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol
PubChem CID112554197
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name2-chloro-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol
SMILESCn1cc(CNCc2cccc(Cl)c2O)cn1
InChIInChI=1S/C12H14ClN3O/c1-16-8-9(6-15-16)5-14-7-10-3-2-4-11(13)12(10)17/h2-4,6,8,14,17H,5,7H2,1H3
InChIKeyWKIRMZJUYBPGEM-UHFFFAOYSA-N
XLogP2.07
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.07
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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Related Compounds

2-bromo-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol
CID 61392128
2-chloro-6-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]phenol
CID 112555032
3-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol;hydrochloride
CID 126964493
N-[(1-methylpyrazol-4-yl)methyl]-1-phenylmethanamine;hydrochloride
CID 126966764
1-isoquinolin-5-yl-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 62823191
2,3-dichloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28774430
2-[4-[[(2-chlorophenyl)methylamino]methyl]pyrazol-1-yl]ethanol
CID 64829934
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111174508
3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide
CID 102667180
N-[[3-chloro-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 102999936
2-chloro-6-[(2-hydroxypropylamino)methyl]phenol
CID 112553929
1-[2-[(2-chlorophenyl)methoxy]-6-methylquinolin-3-yl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 42468577

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol?
The IUPAC name of 2-chloro-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol (CID 112554197) is 2-chloro-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol.
What is the SMILES notation for 2-chloro-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol?
The canonical SMILES for 2-chloro-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol is Cn1cc(CNCc2cccc(Cl)c2O)cn1.
What is the InChIKey of 2-chloro-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol?
The InChIKey is WKIRMZJUYBPGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-16-8-9(6-15-16)5-14-7-10-3-2-4-11(13)12(10)17/h2-4,6,8,14,17H,5,7H2,1H3.
What are the key properties of 2-chloro-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol?
2-chloro-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol has a molecular weight of 251.72 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol is sourced from PubChem (CID 112554197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).