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

C13H16FN3O2 — CID 122168337

IUPAC4-[[[1-(2-fluoroethyl)-4-methylpyrazol-3-yl]amino]methyl]benzene-1,3-diol
SMILESCc1cn(CCF)nc1NCc1ccc(O)cc1O
InChIInChI=1S/C13H16FN3O2/c1-9-8-17(5-4-14)16-13(9)15-7-10-2-3-11(18)6-12(10)19/h2-3,6,8,18-19H,4-5,7H2,1H3,(H,15,16)
InChIKeyPKAGLKMCLDDYMW-UHFFFAOYSA-N
MW265.29 g/mol
LogP2.18
Rot. Bonds5

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

4-[[[1-(2-fluoroethyl)-4-methylpyrazol-3-yl]amino]methyl]benzene-1,3-diol (PubChem CID 122168337) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 4-[[[1-(2-fluoroethyl)-4-methylpyrazol-3-yl]amino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[[1-(2-fluoroethyl)-4-methylpyrazol-3-yl]amino]methyl]benzene-1,3-diol
PubChem CID122168337
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name4-[[[1-(2-fluoroethyl)-4-methylpyrazol-3-yl]amino]methyl]benzene-1,3-diol
SMILESCc1cn(CCF)nc1NCc1ccc(O)cc1O
InChIInChI=1S/C13H16FN3O2/c1-9-8-17(5-4-14)16-13(9)15-7-10-2-3-11(18)6-12(10)19/h2-3,6,8,18-19H,4-5,7H2,1H3,(H,15,16)
InChIKeyPKAGLKMCLDDYMW-UHFFFAOYSA-N
XLogP2.18
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 52.18
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-3-yl]amino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[[1-(2-fluoroethyl)-4-methylpyrazol-3-yl]amino]methyl]benzene-1,3-diol (CID 122168337) is 4-[[[1-(2-fluoroethyl)-4-methylpyrazol-3-yl]amino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[[1-(2-fluoroethyl)-4-methylpyrazol-3-yl]amino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[[1-(2-fluoroethyl)-4-methylpyrazol-3-yl]amino]methyl]benzene-1,3-diol is Cc1cn(CCF)nc1NCc1ccc(O)cc1O.
What is the InChIKey of 4-[[[1-(2-fluoroethyl)-4-methylpyrazol-3-yl]amino]methyl]benzene-1,3-diol?
The InChIKey is PKAGLKMCLDDYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-9-8-17(5-4-14)16-13(9)15-7-10-2-3-11(18)6-12(10)19/h2-3,6,8,18-19H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 4-[[[1-(2-fluoroethyl)-4-methylpyrazol-3-yl]amino]methyl]benzene-1,3-diol?
4-[[[1-(2-fluoroethyl)-4-methylpyrazol-3-yl]amino]methyl]benzene-1,3-diol has a molecular weight of 265.29 g/mol, XLogP of 2.18, 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-3-yl]amino]methyl]benzene-1,3-diol is sourced from PubChem (CID 122168337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).