2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-6-methoxyphenol

C14H19N3O2 — CID 19627539

IUPAC2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNCc2cn(C)nc2C)c1O
InChIInChI=1S/C14H19N3O2/c1-10-12(9-17(2)16-10)8-15-7-11-5-4-6-13(19-3)14(11)18/h4-6,9,15,18H,7-8H2,1-3H3
InChIKeyIUXVJNXLSSHXCU-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.73
Rot. Bonds5

About 2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-6-methoxyphenol

2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-6-methoxyphenol (PubChem CID 19627539) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-6-methoxyphenol
PubChem CID19627539
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-6-methoxyphenol
SMILESCOc1cccc(CNCc2cn(C)nc2C)c1O
InChIInChI=1S/C14H19N3O2/c1-10-12(9-17(2)16-10)8-15-7-11-5-4-6-13(19-3)14(11)18/h4-6,9,15,18H,7-8H2,1-3H3
InChIKeyIUXVJNXLSSHXCU-UHFFFAOYSA-N
XLogP1.73
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 2496576
CID 2496576
CID 883556
CID 883556
CID 6903761
CID 6903761
CID 72124294
CID 72124294
CID 19618923
CID 19618923
CID 25247634
CID 25247634
CID 43435016
CID 43435016
CID 43435018
CID 43435018
CID 46991964
CID 46991964
CID 51084499
CID 51084499
CID 56813946
CID 56813946
CID 56822904
CID 56822904

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-6-methoxyphenol (CID 19627539) is 2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-6-methoxyphenol is COc1cccc(CNCc2cn(C)nc2C)c1O.
What is the InChIKey of 2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-6-methoxyphenol?
The InChIKey is IUXVJNXLSSHXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10-12(9-17(2)16-10)8-15-7-11-5-4-6-13(19-3)14(11)18/h4-6,9,15,18H,7-8H2,1-3H3.
What are the key properties of 2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-6-methoxyphenol?
2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-6-methoxyphenol has a molecular weight of 261.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-6-methoxyphenol is sourced from PubChem (CID 19627539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).