2,4-dichloro-6-[(3-pyrazol-1-ylpropylamino)methyl]phenol

C13H15Cl2N3O — CID 112688364

IUPAC2,4-dichloro-6-[(3-pyrazol-1-ylpropylamino)methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CNCCCn1cccn1
InChIInChI=1S/C13H15Cl2N3O/c14-11-7-10(13(19)12(15)8-11)9-16-3-1-5-18-6-2-4-17-18/h2,4,6-8,16,19H,1,3,5,9H2
InChIKeyQQNQAJIUPYRQLU-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.08
Rot. Bonds6

About 2,4-dichloro-6-[(3-pyrazol-1-ylpropylamino)methyl]phenol

2,4-dichloro-6-[(3-pyrazol-1-ylpropylamino)methyl]phenol (PubChem CID 112688364) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is 2,4-dichloro-6-[(3-pyrazol-1-ylpropylamino)methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[(3-pyrazol-1-ylpropylamino)methyl]phenol
PubChem CID112688364
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Name2,4-dichloro-6-[(3-pyrazol-1-ylpropylamino)methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CNCCCn1cccn1
InChIInChI=1S/C13H15Cl2N3O/c14-11-7-10(13(19)12(15)8-11)9-16-3-1-5-18-6-2-4-17-18/h2,4,6-8,16,19H,1,3,5,9H2
InChIKeyQQNQAJIUPYRQLU-UHFFFAOYSA-N
XLogP3.08
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-6-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]phenol
CID 43749371
2,4-dichloro-6-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol
CID 104694501
2,4-dichloro-6-[(3-phenylpropylamino)methyl]phenol
CID 29286269
3-pyrazol-1-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-1-amine
CID 112686473
N-[(5-chloroquinolin-8-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 71969737
acetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
CID 70616535
2,4-dichloro-6-[[9-[4-[1-[9-[(3,5-dichloro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol
CID 142786475
N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115625574
3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanamide
CID 43553259
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-pyrazol-1-ylpropan-1-amine;hydrochloride
CID 86808903
(2R)-1-(3-pyrazol-1-ylpropylamino)propan-2-ol
CID 106932499
2-methoxy-5-[(3-pyrazol-1-ylpropylamino)methyl]phenol
CID 86812024

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[(3-pyrazol-1-ylpropylamino)methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[(3-pyrazol-1-ylpropylamino)methyl]phenol (CID 112688364) is 2,4-dichloro-6-[(3-pyrazol-1-ylpropylamino)methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[(3-pyrazol-1-ylpropylamino)methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[(3-pyrazol-1-ylpropylamino)methyl]phenol is Oc1c(Cl)cc(Cl)cc1CNCCCn1cccn1.
What is the InChIKey of 2,4-dichloro-6-[(3-pyrazol-1-ylpropylamino)methyl]phenol?
The InChIKey is QQNQAJIUPYRQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c14-11-7-10(13(19)12(15)8-11)9-16-3-1-5-18-6-2-4-17-18/h2,4,6-8,16,19H,1,3,5,9H2.
What are the key properties of 2,4-dichloro-6-[(3-pyrazol-1-ylpropylamino)methyl]phenol?
2,4-dichloro-6-[(3-pyrazol-1-ylpropylamino)methyl]phenol has a molecular weight of 300.19 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(3-pyrazol-1-ylpropylamino)methyl]phenol is sourced from PubChem (CID 112688364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).