2-[[[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]amino]methyl]phenol;hydrochloride

C13H17ClFN3O — CID 126964065

IUPAC2-[[[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]amino]methyl]phenol;hydrochloride
SMILESCc1c(NCc2ccccc2O)cnn1CCF.Cl
InChIInChI=1S/C13H16FN3O.ClH/c1-10-12(9-16-17(10)7-6-14)15-8-11-4-2-3-5-13(11)18;/h2-5,9,15,18H,6-8H2,1H3;1H
InChIKeyYAHKEIPMYDQVKH-UHFFFAOYSA-N
MW285.75 g/mol
LogP2.90
Rot. Bonds5

About 2-[[[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]amino]methyl]phenol;hydrochloride

2-[[[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]amino]methyl]phenol;hydrochloride (PubChem CID 126964065) has the molecular formula C13H17ClFN3O and a molecular weight of 285.75 g/mol. Its IUPAC name is 2-[[[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]amino]methyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-[[[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]amino]methyl]phenol;hydrochloride
PubChem CID126964065
Molecular FormulaC13H17ClFN3O
Molecular Weight285.75 g/mol
Exact Mass285.10
IUPAC Name2-[[[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]amino]methyl]phenol;hydrochloride
SMILESCc1c(NCc2ccccc2O)cnn1CCF.Cl
InChIInChI=1S/C13H16FN3O.ClH/c1-10-12(9-16-17(10)7-6-14)15-8-11-4-2-3-5-13(11)18;/h2-5,9,15,18H,6-8H2,1H3;1H
InChIKeyYAHKEIPMYDQVKH-UHFFFAOYSA-N
XLogP2.90
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoroethyl)-N-[(2-methoxyphenyl)methyl]-5-methylpyrazol-4-amine
CID 122168358
4-[[(1-ethyl-5-methylpyrazol-4-yl)amino]methyl]benzene-1,3-diol
CID 122168604
4-[[[1-(2-fluoroethyl)-4-methylpyrazol-5-yl]amino]methyl]benzene-1,3-diol;hydrochloride
CID 126968314
1-(2-fluoroethyl)-5-methyl-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrazol-4-amine;hydrochloride
CID 126963874
N-benzyl-1-ethyl-5-methylpyrazol-4-amine;hydrochloride
CID 126964810
N-[(2-chlorophenyl)methyl]-1,5-dimethylpyrazol-4-amine
CID 115899733
N-[(2,3-difluorophenyl)methyl]-1-(2-fluoroethyl)-4-methylpyrazol-5-amine
CID 122168272
2-[(2-methylanilino)methyl]phenol
CID 3240149
3-[[(1-ethyl-5-methylpyrazol-4-yl)amino]methyl]phenol
CID 122168784
N-[(2,5-difluorophenyl)methyl]-1-ethyl-5-methylpyrazol-4-amine
CID 122168522
N-[(2,3-dimethoxyphenyl)methyl]-1,5-dimethylpyrazol-4-amine
CID 19625828
2-[[(2-methyl-3-pyridinyl)amino]methyl]phenol
CID 79042521

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]amino]methyl]phenol;hydrochloride?
The IUPAC name of 2-[[[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]amino]methyl]phenol;hydrochloride (CID 126964065) is 2-[[[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]amino]methyl]phenol;hydrochloride.
What is the SMILES notation for 2-[[[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]amino]methyl]phenol;hydrochloride?
The canonical SMILES for 2-[[[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]amino]methyl]phenol;hydrochloride is Cc1c(NCc2ccccc2O)cnn1CCF.Cl.
What is the InChIKey of 2-[[[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]amino]methyl]phenol;hydrochloride?
The InChIKey is YAHKEIPMYDQVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O.ClH/c1-10-12(9-16-17(10)7-6-14)15-8-11-4-2-3-5-13(11)18;/h2-5,9,15,18H,6-8H2,1H3;1H.
What are the key properties of 2-[[[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]amino]methyl]phenol;hydrochloride?
2-[[[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]amino]methyl]phenol;hydrochloride has a molecular weight of 285.75 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(2-fluoroethyl)-5-methylpyrazol-4-yl]amino]methyl]phenol;hydrochloride is sourced from PubChem (CID 126964065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).