4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol

C13H17N3O — CID 61238205

IUPAC4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol
SMILESCn1cc(CNCCc2ccc(O)cc2)cn1
InChIInChI=1S/C13H17N3O/c1-16-10-12(9-15-16)8-14-7-6-11-2-4-13(17)5-3-11/h2-5,9-10,14,17H,6-8H2,1H3
InChIKeyUYQTUUMZWDCUBZ-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.46
Rot. Bonds5

About 4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol

4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol (PubChem CID 61238205) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol
PubChem CID61238205
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol
SMILESCn1cc(CNCCc2ccc(O)cc2)cn1
InChIInChI=1S/C13H17N3O/c1-16-10-12(9-15-16)8-14-7-6-11-2-4-13(17)5-3-11/h2-5,9-10,14,17H,6-8H2,1H3
InChIKeyUYQTUUMZWDCUBZ-UHFFFAOYSA-N
XLogP1.46
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride
CID 126966836
N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730059
4-[2-[(1-methylpyrazol-4-yl)methylamino]propyl]phenol
CID 78943311
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730058
N-[2-(1-methylpyrazol-4-yl)ethyl]-2-pyridin-4-ylethanamine
CID 80688590
4-[(1-methylpyrazol-4-yl)methylamino]butan-1-ol;hydrochloride
CID 126966638
3-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol;hydrochloride
CID 126964493
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 80685838
N-[(1-methylpyrazol-4-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 28600272
N-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730093
2-(cyclopenten-1-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 115762905
N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 79032760

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol?
The IUPAC name of 4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol (CID 61238205) is 4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol.
What is the SMILES notation for 4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol?
The canonical SMILES for 4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol is Cn1cc(CNCCc2ccc(O)cc2)cn1.
What is the InChIKey of 4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol?
The InChIKey is UYQTUUMZWDCUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-16-10-12(9-15-16)8-14-7-6-11-2-4-13(17)5-3-11/h2-5,9-10,14,17H,6-8H2,1H3.
What are the key properties of 4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol?
4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol has a molecular weight of 231.30 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol is sourced from PubChem (CID 61238205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).