5-methyl-2-[1-(1H-pyrazol-5-ylmethylamino)ethyl]phenol

C13H17N3O — CID 61285275

IUPAC5-methyl-2-[1-(1H-pyrazol-5-ylmethylamino)ethyl]phenol
SMILESCc1ccc(C(C)NCc2ccn[nH]2)c(O)c1
InChIInChI=1S/C13H17N3O/c1-9-3-4-12(13(17)7-9)10(2)14-8-11-5-6-15-16-11/h3-7,10,14,17H,8H2,1-2H3,(H,15,16)
InChIKeyRATXWMUDNJHLAX-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.27
Rot. Bonds4

About 5-methyl-2-[1-(1H-pyrazol-5-ylmethylamino)ethyl]phenol

5-methyl-2-[1-(1H-pyrazol-5-ylmethylamino)ethyl]phenol (PubChem CID 61285275) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 5-methyl-2-[1-(1H-pyrazol-5-ylmethylamino)ethyl]phenol.

Molecular Properties

Compound Name5-methyl-2-[1-(1H-pyrazol-5-ylmethylamino)ethyl]phenol
PubChem CID61285275
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name5-methyl-2-[1-(1H-pyrazol-5-ylmethylamino)ethyl]phenol
SMILESCc1ccc(C(C)NCc2ccn[nH]2)c(O)c1
InChIInChI=1S/C13H17N3O/c1-9-3-4-12(13(17)7-9)10(2)14-8-11-5-6-15-16-11/h3-7,10,14,17H,8H2,1-2H3,(H,15,16)
InChIKeyRATXWMUDNJHLAX-UHFFFAOYSA-N
XLogP2.27
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(2-hydroxyphenyl)methylamino]ethyl]-5-methylphenol
CID 104582169
5-methyl-2-[1-(1,2-oxazol-5-ylmethylamino)ethyl]phenol
CID 106415696
5-methyl-2-[1-[(3-methyl-2-pyridinyl)methylamino]ethyl]phenol
CID 55204616
(1S)-1-(2-bromo-4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine
CID 99820499
2-[1-(2-hydroxy-4-methylphenyl)ethylamino]acetic acid
CID 43135042
1-(1,5-dimethylpyrazol-4-yl)-N-(1H-pyrazol-5-ylmethyl)ethanamine
CID 19625587
2-methoxy-4-[1-(1H-pyrazol-5-ylmethylamino)ethyl]phenol
CID 61284476
5-methyl-2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]ethyl]phenol
CID 114182895
2-[1-(4-aminobutylamino)ethyl]-5-methylphenol
CID 60895616
2-[1-(5-hydroxypentylamino)ethyl]-5-methylphenol
CID 107303108
2-[1-[(5-ethylthiophen-2-yl)methylamino]ethyl]-5-methylphenol
CID 104581798
2-[1-[[3-(hydroxymethyl)phenyl]methylamino]ethyl]-5-methylphenol
CID 104582327

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[1-(1H-pyrazol-5-ylmethylamino)ethyl]phenol?
The IUPAC name of 5-methyl-2-[1-(1H-pyrazol-5-ylmethylamino)ethyl]phenol (CID 61285275) is 5-methyl-2-[1-(1H-pyrazol-5-ylmethylamino)ethyl]phenol.
What is the SMILES notation for 5-methyl-2-[1-(1H-pyrazol-5-ylmethylamino)ethyl]phenol?
The canonical SMILES for 5-methyl-2-[1-(1H-pyrazol-5-ylmethylamino)ethyl]phenol is Cc1ccc(C(C)NCc2ccn[nH]2)c(O)c1.
What is the InChIKey of 5-methyl-2-[1-(1H-pyrazol-5-ylmethylamino)ethyl]phenol?
The InChIKey is RATXWMUDNJHLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9-3-4-12(13(17)7-9)10(2)14-8-11-5-6-15-16-11/h3-7,10,14,17H,8H2,1-2H3,(H,15,16).
What are the key properties of 5-methyl-2-[1-(1H-pyrazol-5-ylmethylamino)ethyl]phenol?
5-methyl-2-[1-(1H-pyrazol-5-ylmethylamino)ethyl]phenol has a molecular weight of 231.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[1-(1H-pyrazol-5-ylmethylamino)ethyl]phenol is sourced from PubChem (CID 61285275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).