2-chloro-4-[(4-pyrazol-1-ylphenyl)methylamino]phenol

C16H14ClN3O — CID 107678314

IUPAC2-chloro-4-[(4-pyrazol-1-ylphenyl)methylamino]phenol
SMILESOc1ccc(NCc2ccc(-n3cccn3)cc2)cc1Cl
InChIInChI=1S/C16H14ClN3O/c17-15-10-13(4-7-16(15)21)18-11-12-2-5-14(6-3-12)20-9-1-8-19-20/h1-10,18,21H,11H2
InChIKeyBCUGBPWEDJLAIQ-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.84
Rot. Bonds4

About 2-chloro-4-[(4-pyrazol-1-ylphenyl)methylamino]phenol

2-chloro-4-[(4-pyrazol-1-ylphenyl)methylamino]phenol (PubChem CID 107678314) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-chloro-4-[(4-pyrazol-1-ylphenyl)methylamino]phenol.

Molecular Properties

Compound Name2-chloro-4-[(4-pyrazol-1-ylphenyl)methylamino]phenol
PubChem CID107678314
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name2-chloro-4-[(4-pyrazol-1-ylphenyl)methylamino]phenol
SMILESOc1ccc(NCc2ccc(-n3cccn3)cc2)cc1Cl
InChIInChI=1S/C16H14ClN3O/c17-15-10-13(4-7-16(15)21)18-11-12-2-5-14(6-3-12)20-9-1-8-19-20/h1-10,18,21H,11H2
InChIKeyBCUGBPWEDJLAIQ-UHFFFAOYSA-N
XLogP3.84
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-(3-Chloro-4-hydroxyphenyl)indazol-5-ol
CID 11184545
4-((5-(4-(1H-pyrazol-1-yl)phenyl)-1H-pyrazol-3-yl)amino)-3-chlorophenol
CID 166594312
3-[[[1-(3-Chlorophenyl)pyrazol-3-yl]methylamino]methyl]phenol
CID 177924103
1-[(2-chlorophenyl)methyl]-N-(4-hydroxyphenyl)pyrazole-4-carboxamide
CID 75418587
3-[2-(3-Chloro-4-fluorophenyl)pyrazol-3-yl]-5-fluorophenol
CID 142705282
2-Chloro-6-fluoro-4-(1-phenylpyrazol-4-yl)phenol
CID 155143514
2-[2-[4-(Aminomethyl)-3-chlorophenyl]pyrazol-3-yl]-5-fluorophenol
CID 174532656
4-chloro-2-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenol
CID 42566875
4-chloro-2-[[[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenol
CID 42566877
2-chloro-4-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenol
CID 45200316
4-chloro-2-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenol
CID 45219318
2-chloro-4-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenol
CID 56707974

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-pyrazol-1-ylphenyl)methylamino]phenol?
The IUPAC name of 2-chloro-4-[(4-pyrazol-1-ylphenyl)methylamino]phenol (CID 107678314) is 2-chloro-4-[(4-pyrazol-1-ylphenyl)methylamino]phenol.
What is the SMILES notation for 2-chloro-4-[(4-pyrazol-1-ylphenyl)methylamino]phenol?
The canonical SMILES for 2-chloro-4-[(4-pyrazol-1-ylphenyl)methylamino]phenol is Oc1ccc(NCc2ccc(-n3cccn3)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(4-pyrazol-1-ylphenyl)methylamino]phenol?
The InChIKey is BCUGBPWEDJLAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c17-15-10-13(4-7-16(15)21)18-11-12-2-5-14(6-3-12)20-9-1-8-19-20/h1-10,18,21H,11H2.
What are the key properties of 2-chloro-4-[(4-pyrazol-1-ylphenyl)methylamino]phenol?
2-chloro-4-[(4-pyrazol-1-ylphenyl)methylamino]phenol has a molecular weight of 299.76 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-pyrazol-1-ylphenyl)methylamino]phenol is sourced from PubChem (CID 107678314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).