4-[[(1,4-dimethylpyrazol-5-yl)amino]methyl]benzene-1,3-diol;hydrochloride

C12H16ClN3O2 — CID 126965069

IUPAC4-[[(1,4-dimethylpyrazol-5-yl)amino]methyl]benzene-1,3-diol;hydrochloride
SMILESCc1cnn(C)c1NCc1ccc(O)cc1O.Cl
InChIInChI=1S/C12H15N3O2.ClH/c1-8-6-14-15(2)12(8)13-7-9-3-4-10(16)5-11(9)17;/h3-6,13,16-17H,7H2,1-2H3;1H
InChIKeyJAKZTYXARRPPTI-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.17
Rot. Bonds3

About 4-[[(1,4-dimethylpyrazol-5-yl)amino]methyl]benzene-1,3-diol;hydrochloride

4-[[(1,4-dimethylpyrazol-5-yl)amino]methyl]benzene-1,3-diol;hydrochloride (PubChem CID 126965069) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 4-[[(1,4-dimethylpyrazol-5-yl)amino]methyl]benzene-1,3-diol;hydrochloride.

Molecular Properties

Compound Name4-[[(1,4-dimethylpyrazol-5-yl)amino]methyl]benzene-1,3-diol;hydrochloride
PubChem CID126965069
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name4-[[(1,4-dimethylpyrazol-5-yl)amino]methyl]benzene-1,3-diol;hydrochloride
SMILESCc1cnn(C)c1NCc1ccc(O)cc1O.Cl
InChIInChI=1S/C12H15N3O2.ClH/c1-8-6-14-15(2)12(8)13-7-9-3-4-10(16)5-11(9)17;/h3-6,13,16-17H,7H2,1-2H3;1H
InChIKeyJAKZTYXARRPPTI-UHFFFAOYSA-N
XLogP2.17
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[[1-(2-fluoroethyl)-4-methylpyrazol-5-yl]amino]methyl]benzene-1,3-diol;hydrochloride
CID 126968314
4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]benzene-1,3-diol
CID 19627587
4-[[(1,4-dimethylpyrazol-5-yl)amino]methyl]-2-methoxyphenol;hydrochloride
CID 126965332
4-[[(1-ethyl-5-methylpyrazol-4-yl)amino]methyl]benzene-1,3-diol
CID 122168604
N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-1,4-dimethylpyrazol-5-amine
CID 122167787
4-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]benzene-1,3-diol
CID 19627588
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-dimethylpyrazol-5-amine;hydrochloride
CID 126965497
4-[[[1-(2-fluoroethyl)-4-methylpyrazol-3-yl]amino]methyl]benzene-1,3-diol
CID 122168337
4-[(hydroxyamino)methyl]benzene-1,3-diol
CID 10261303
4-[(4-fluoro-3-methylanilino)methyl]benzene-1,3-diol
CID 55119119
4-[[(3-methyl-1-propylpyrazol-4-yl)amino]methyl]benzene-1,3-diol
CID 122168384
4-[(2,6-dibromo-4-methylanilino)methyl]benzene-1,3-diol
CID 28984202

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,4-dimethylpyrazol-5-yl)amino]methyl]benzene-1,3-diol;hydrochloride?
The IUPAC name of 4-[[(1,4-dimethylpyrazol-5-yl)amino]methyl]benzene-1,3-diol;hydrochloride (CID 126965069) is 4-[[(1,4-dimethylpyrazol-5-yl)amino]methyl]benzene-1,3-diol;hydrochloride.
What is the SMILES notation for 4-[[(1,4-dimethylpyrazol-5-yl)amino]methyl]benzene-1,3-diol;hydrochloride?
The canonical SMILES for 4-[[(1,4-dimethylpyrazol-5-yl)amino]methyl]benzene-1,3-diol;hydrochloride is Cc1cnn(C)c1NCc1ccc(O)cc1O.Cl.
What is the InChIKey of 4-[[(1,4-dimethylpyrazol-5-yl)amino]methyl]benzene-1,3-diol;hydrochloride?
The InChIKey is JAKZTYXARRPPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2.ClH/c1-8-6-14-15(2)12(8)13-7-9-3-4-10(16)5-11(9)17;/h3-6,13,16-17H,7H2,1-2H3;1H.
What are the key properties of 4-[[(1,4-dimethylpyrazol-5-yl)amino]methyl]benzene-1,3-diol;hydrochloride?
4-[[(1,4-dimethylpyrazol-5-yl)amino]methyl]benzene-1,3-diol;hydrochloride has a molecular weight of 269.73 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,4-dimethylpyrazol-5-yl)amino]methyl]benzene-1,3-diol;hydrochloride is sourced from PubChem (CID 126965069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).