3-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol;hydrochloride

C12H16ClN3O — CID 126964493

IUPAC3-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol;hydrochloride
SMILESCl.Cn1cc(CNCc2cccc(O)c2)cn1
InChIInChI=1S/C12H15N3O.ClH/c1-15-9-11(8-14-15)7-13-6-10-3-2-4-12(16)5-10;/h2-5,8-9,13,16H,6-7H2,1H3;1H
InChIKeySZKQNVOVPGSEDO-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.84
Rot. Bonds4

About 3-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol;hydrochloride

3-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol;hydrochloride (PubChem CID 126964493) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol;hydrochloride
PubChem CID126964493
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name3-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol;hydrochloride
SMILESCl.Cn1cc(CNCc2cccc(O)c2)cn1
InChIInChI=1S/C12H15N3O.ClH/c1-15-9-11(8-14-15)7-13-6-10-3-2-4-12(16)5-10;/h2-5,8-9,13,16H,6-7H2,1H3;1H
InChIKeySZKQNVOVPGSEDO-UHFFFAOYSA-N
XLogP1.84
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol;hydrochloride?
The IUPAC name of 3-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol;hydrochloride (CID 126964493) is 3-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol;hydrochloride.
What is the SMILES notation for 3-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol;hydrochloride?
The canonical SMILES for 3-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol;hydrochloride is Cl.Cn1cc(CNCc2cccc(O)c2)cn1.
What is the InChIKey of 3-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol;hydrochloride?
The InChIKey is SZKQNVOVPGSEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O.ClH/c1-15-9-11(8-14-15)7-13-6-10-3-2-4-12(16)5-10;/h2-5,8-9,13,16H,6-7H2,1H3;1H.
What are the key properties of 3-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol;hydrochloride?
3-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol;hydrochloride has a molecular weight of 253.73 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol;hydrochloride is sourced from PubChem (CID 126964493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).