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4-[[[1-(2-fluoroethyl)-4-methylpyrazol-5-yl]amino]methyl]benzene-1,3-diol;hydrochloride

C13H17ClFN3O2 — CID 126968314

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[[[1-(2-fluoroethyl)-4-methylpyrazol-5-yl]amino]methyl]benzene-1,3-diol;hydrochloride
SMILESCc1cnn(CCF)c1NCc1ccc(O)cc1O.Cl
InChIInChI=1S/C13H16FN3O2.ClH/c1-9-7-16-17(5-4-14)13(9)15-8-10-2-3-11(18)6-12(10)19;/h2-3,6-7,15,18-19H,4-5,8H2,1H3;1H
InChIKeyGAKMRJCZFUUGGH-UHFFFAOYSA-N
MW301.75 g/mol
LogP2.61
Rot. Bonds5

About 4-[[[1-(2-fluoroethyl)-4-methylpyrazol-5-yl]amino]methyl]benzene-1,3-diol;hydrochloride

4-[[[1-(2-fluoroethyl)-4-methylpyrazol-5-yl]amino]methyl]benzene-1,3-diol;hydrochloride (PubChem CID 126968314) has the molecular formula C13H17ClFN3O2 and a molecular weight of 301.75 g/mol. Its IUPAC name is 4-[[[1-(2-fluoroethyl)-4-methylpyrazol-5-yl]amino]methyl]benzene-1,3-diol;hydrochloride.

Molecular Properties

Compound Name4-[[[1-(2-fluoroethyl)-4-methylpyrazol-5-yl]amino]methyl]benzene-1,3-diol;hydrochloride
PubChem CID126968314
Molecular FormulaC13H17ClFN3O2
Molecular Weight301.75 g/mol
Exact Mass301.10
IUPAC Name4-[[[1-(2-fluoroethyl)-4-methylpyrazol-5-yl]amino]methyl]benzene-1,3-diol;hydrochloride
SMILESCc1cnn(CCF)c1NCc1ccc(O)cc1O.Cl
InChIInChI=1S/C13H16FN3O2.ClH/c1-9-7-16-17(5-4-14)13(9)15-8-10-2-3-11(18)6-12(10)19;/h2-3,6-7,15,18-19H,4-5,8H2,1H3;1H
InChIKeyGAKMRJCZFUUGGH-UHFFFAOYSA-N
XLogP2.61
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[[[1-(2-fluoroethyl)-4-methylpyrazol-5-yl]amino]methyl]benzene-1,3-diol;hydrochloride?
The IUPAC name of 4-[[[1-(2-fluoroethyl)-4-methylpyrazol-5-yl]amino]methyl]benzene-1,3-diol;hydrochloride (CID 126968314) is 4-[[[1-(2-fluoroethyl)-4-methylpyrazol-5-yl]amino]methyl]benzene-1,3-diol;hydrochloride.
What is the SMILES notation for 4-[[[1-(2-fluoroethyl)-4-methylpyrazol-5-yl]amino]methyl]benzene-1,3-diol;hydrochloride?
The canonical SMILES for 4-[[[1-(2-fluoroethyl)-4-methylpyrazol-5-yl]amino]methyl]benzene-1,3-diol;hydrochloride is Cc1cnn(CCF)c1NCc1ccc(O)cc1O.Cl.
What is the InChIKey of 4-[[[1-(2-fluoroethyl)-4-methylpyrazol-5-yl]amino]methyl]benzene-1,3-diol;hydrochloride?
The InChIKey is GAKMRJCZFUUGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2.ClH/c1-9-7-16-17(5-4-14)13(9)15-8-10-2-3-11(18)6-12(10)19;/h2-3,6-7,15,18-19H,4-5,8H2,1H3;1H.
What are the key properties of 4-[[[1-(2-fluoroethyl)-4-methylpyrazol-5-yl]amino]methyl]benzene-1,3-diol;hydrochloride?
4-[[[1-(2-fluoroethyl)-4-methylpyrazol-5-yl]amino]methyl]benzene-1,3-diol;hydrochloride has a molecular weight of 301.75 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(2-fluoroethyl)-4-methylpyrazol-5-yl]amino]methyl]benzene-1,3-diol;hydrochloride is sourced from PubChem (CID 126968314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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