1-chloro-3-(3-chloro-4-pyrazol-1-ylanilino)propan-2-ol

C12H13Cl2N3O — CID 168638319

IUPAC1-chloro-3-(3-chloro-4-pyrazol-1-ylanilino)propan-2-ol
SMILESOC(CCl)CNc1ccc(-n2cccn2)c(Cl)c1
InChIInChI=1S/C12H13Cl2N3O/c13-7-10(18)8-15-9-2-3-12(11(14)6-9)17-5-1-4-16-17/h1-6,10,15,18H,7-8H2
InChIKeyJTIOABIZJREWKF-UHFFFAOYSA-N
MW286.16 g/mol
LogP2.54
Rot. Bonds5

About 1-chloro-3-(3-chloro-4-pyrazol-1-ylanilino)propan-2-ol

1-chloro-3-(3-chloro-4-pyrazol-1-ylanilino)propan-2-ol (PubChem CID 168638319) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is 1-chloro-3-(3-chloro-4-pyrazol-1-ylanilino)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(3-chloro-4-pyrazol-1-ylanilino)propan-2-ol
PubChem CID168638319
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name1-chloro-3-(3-chloro-4-pyrazol-1-ylanilino)propan-2-ol
SMILESOC(CCl)CNc1ccc(-n2cccn2)c(Cl)c1
InChIInChI=1S/C12H13Cl2N3O/c13-7-10(18)8-15-9-2-3-12(11(14)6-9)17-5-1-4-16-17/h1-6,10,15,18H,7-8H2
InChIKeyJTIOABIZJREWKF-UHFFFAOYSA-N
XLogP2.54
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-pyrazol-1-ylanilino)propane-1,2-diol
CID 168596526
1-chloro-3-(3-chloro-4-pyrrolidin-1-ylanilino)propan-2-ol
CID 168637936
1-(3,4-dichloroanilino)-3-pyrazol-1-ylpropan-2-ol
CID 60897345
methyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-pyrazol-1-ylbenzoate
CID 168638171
1-(3-chloro-4-pyrazol-1-ylphenyl)propan-2-ol
CID 117345834
1-(3-chloro-4-pyrazol-1-ylphenyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111474512
2-amino-N-(3-chloro-4-pyrazol-1-ylphenyl)-3-methylpentanamide
CID 119771640
2-amino-N-(3-chloro-4-pyrazol-1-ylphenyl)pentanamide;hydrochloride
CID 119316621
1-chloro-3-[3-chloro-4-(3-methylpiperidin-1-yl)anilino]propan-2-ol
CID 168637559
3-(3-chloro-4-pyrazol-1-ylphenyl)-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 111859229
1-(2-chloro-4-fluorophenyl)pyrazole
CID 91212691
1-(2-chloro-4-propan-2-ylphenyl)pyrazole
CID 138661009

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-chloro-4-pyrazol-1-ylanilino)propan-2-ol?
The IUPAC name of 1-chloro-3-(3-chloro-4-pyrazol-1-ylanilino)propan-2-ol (CID 168638319) is 1-chloro-3-(3-chloro-4-pyrazol-1-ylanilino)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(3-chloro-4-pyrazol-1-ylanilino)propan-2-ol?
The canonical SMILES for 1-chloro-3-(3-chloro-4-pyrazol-1-ylanilino)propan-2-ol is OC(CCl)CNc1ccc(-n2cccn2)c(Cl)c1.
What is the InChIKey of 1-chloro-3-(3-chloro-4-pyrazol-1-ylanilino)propan-2-ol?
The InChIKey is JTIOABIZJREWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c13-7-10(18)8-15-9-2-3-12(11(14)6-9)17-5-1-4-16-17/h1-6,10,15,18H,7-8H2.
What are the key properties of 1-chloro-3-(3-chloro-4-pyrazol-1-ylanilino)propan-2-ol?
1-chloro-3-(3-chloro-4-pyrazol-1-ylanilino)propan-2-ol has a molecular weight of 286.16 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-chloro-4-pyrazol-1-ylanilino)propan-2-ol is sourced from PubChem (CID 168638319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).