2-[[[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]amino]methyl]phenol;hydrochloride

C15H22ClN3O — CID 126965295

IUPAC2-[[[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]amino]methyl]phenol;hydrochloride
SMILESCc1cc(NCc2ccccc2O)nn1CC(C)C.Cl
InChIInChI=1S/C15H21N3O.ClH/c1-11(2)10-18-12(3)8-15(17-18)16-9-13-6-4-5-7-14(13)19;/h4-8,11,19H,9-10H2,1-3H3,(H,16,17);1H
InChIKeyYDPFMCISLRJKKN-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.59
Rot. Bonds5

About 2-[[[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]amino]methyl]phenol;hydrochloride

2-[[[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]amino]methyl]phenol;hydrochloride (PubChem CID 126965295) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-[[[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]amino]methyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-[[[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]amino]methyl]phenol;hydrochloride
PubChem CID126965295
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC Name2-[[[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]amino]methyl]phenol;hydrochloride
SMILESCc1cc(NCc2ccccc2O)nn1CC(C)C.Cl
InChIInChI=1S/C15H21N3O.ClH/c1-11(2)10-18-12(3)8-15(17-18)16-9-13-6-4-5-7-14(13)19;/h4-8,11,19H,9-10H2,1-3H3,(H,16,17);1H
InChIKeyYDPFMCISLRJKKN-UHFFFAOYSA-N
XLogP3.59
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.59
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-[[[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]amino]methyl]phenol;hydrochloride?
The IUPAC name of 2-[[[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]amino]methyl]phenol;hydrochloride (CID 126965295) is 2-[[[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]amino]methyl]phenol;hydrochloride.
What is the SMILES notation for 2-[[[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]amino]methyl]phenol;hydrochloride?
The canonical SMILES for 2-[[[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]amino]methyl]phenol;hydrochloride is Cc1cc(NCc2ccccc2O)nn1CC(C)C.Cl.
What is the InChIKey of 2-[[[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]amino]methyl]phenol;hydrochloride?
The InChIKey is YDPFMCISLRJKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O.ClH/c1-11(2)10-18-12(3)8-15(17-18)16-9-13-6-4-5-7-14(13)19;/h4-8,11,19H,9-10H2,1-3H3,(H,16,17);1H.
What are the key properties of 2-[[[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]amino]methyl]phenol;hydrochloride?
2-[[[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]amino]methyl]phenol;hydrochloride has a molecular weight of 295.81 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]amino]methyl]phenol;hydrochloride is sourced from PubChem (CID 126965295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).