2-[1-[(1,3-dimethylpyrazol-4-yl)amino]ethyl]benzene-1,4-diol

C13H17N3O2 — CID 102804046

IUPAC2-[1-[(1,3-dimethylpyrazol-4-yl)amino]ethyl]benzene-1,4-diol
SMILESCc1nn(C)cc1NC(C)c1cc(O)ccc1O
InChIInChI=1S/C13H17N3O2/c1-8(11-6-10(17)4-5-13(11)18)14-12-7-16(3)15-9(12)2/h4-8,14,17-18H,1-3H3
InChIKeyCFRHXMFWZNMDKG-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.31
Rot. Bonds3

About 2-[1-[(1,3-dimethylpyrazol-4-yl)amino]ethyl]benzene-1,4-diol

2-[1-[(1,3-dimethylpyrazol-4-yl)amino]ethyl]benzene-1,4-diol (PubChem CID 102804046) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[1-[(1,3-dimethylpyrazol-4-yl)amino]ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-[(1,3-dimethylpyrazol-4-yl)amino]ethyl]benzene-1,4-diol
PubChem CID102804046
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[1-[(1,3-dimethylpyrazol-4-yl)amino]ethyl]benzene-1,4-diol
SMILESCc1nn(C)cc1NC(C)c1cc(O)ccc1O
InChIInChI=1S/C13H17N3O2/c1-8(11-6-10(17)4-5-13(11)18)14-12-7-16(3)15-9(12)2/h4-8,14,17-18H,1-3H3
InChIKeyCFRHXMFWZNMDKG-UHFFFAOYSA-N
XLogP2.31
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(1,3-dimethylpyrazol-4-yl)amino]ethyl]-4-methoxyphenol
CID 104955923
4-[1-[(1,3-dimethylpyrazol-4-yl)amino]ethyl]-3-fluorophenol
CID 107715487
4-[1-[(1,3-dimethylpyrazol-4-yl)amino]ethyl]-2-methoxyphenol
CID 102804235
2-[1-(2-propan-2-ylanilino)ethyl]benzene-1,4-diol
CID 43192467
4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]phenol
CID 65197115
4-[2-[(1,3-dimethylpyrazol-4-yl)amino]propyl]phenol
CID 102804155
2-[1-[(2-chloro-3-pyridinyl)amino]ethyl]benzene-1,4-diol
CID 43689977
3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]phenol
CID 65191851
2-[1-(4-fluoro-2-methylanilino)ethyl]benzene-1,4-diol
CID 43195958
2-[1-(4-methylanilino)ethyl]benzene-1,4-diol
CID 43196503
2-[1-(2-tert-butylanilino)ethyl]benzene-1,4-diol
CID 43682928
N-[1-(4-bromophenyl)ethyl]-1,3-dimethylpyrazol-4-amine
CID 104952489

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1,3-dimethylpyrazol-4-yl)amino]ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-[(1,3-dimethylpyrazol-4-yl)amino]ethyl]benzene-1,4-diol (CID 102804046) is 2-[1-[(1,3-dimethylpyrazol-4-yl)amino]ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-[(1,3-dimethylpyrazol-4-yl)amino]ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-[(1,3-dimethylpyrazol-4-yl)amino]ethyl]benzene-1,4-diol is Cc1nn(C)cc1NC(C)c1cc(O)ccc1O.
What is the InChIKey of 2-[1-[(1,3-dimethylpyrazol-4-yl)amino]ethyl]benzene-1,4-diol?
The InChIKey is CFRHXMFWZNMDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8(11-6-10(17)4-5-13(11)18)14-12-7-16(3)15-9(12)2/h4-8,14,17-18H,1-3H3.
What are the key properties of 2-[1-[(1,3-dimethylpyrazol-4-yl)amino]ethyl]benzene-1,4-diol?
2-[1-[(1,3-dimethylpyrazol-4-yl)amino]ethyl]benzene-1,4-diol has a molecular weight of 247.30 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1,3-dimethylpyrazol-4-yl)amino]ethyl]benzene-1,4-diol is sourced from PubChem (CID 102804046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).