1-chloro-3-[2-(4-chloropyrazol-1-yl)anilino]propan-2-ol

C12H13Cl2N3O — CID 168640162

IUPAC1-chloro-3-[2-(4-chloropyrazol-1-yl)anilino]propan-2-ol
SMILESOC(CCl)CNc1ccccc1-n1cc(Cl)cn1
InChIInChI=1S/C12H13Cl2N3O/c13-5-10(18)7-15-11-3-1-2-4-12(11)17-8-9(14)6-16-17/h1-4,6,8,10,15,18H,5,7H2
InChIKeyIRPPOJNDDYZGDV-UHFFFAOYSA-N
MW286.16 g/mol
LogP2.54
Rot. Bonds5

About 1-chloro-3-[2-(4-chloropyrazol-1-yl)anilino]propan-2-ol

1-chloro-3-[2-(4-chloropyrazol-1-yl)anilino]propan-2-ol (PubChem CID 168640162) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is 1-chloro-3-[2-(4-chloropyrazol-1-yl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[2-(4-chloropyrazol-1-yl)anilino]propan-2-ol
PubChem CID168640162
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name1-chloro-3-[2-(4-chloropyrazol-1-yl)anilino]propan-2-ol
SMILESOC(CCl)CNc1ccccc1-n1cc(Cl)cn1
InChIInChI=1S/C12H13Cl2N3O/c13-5-10(18)7-15-11-3-1-2-4-12(11)17-8-9(14)6-16-17/h1-4,6,8,10,15,18H,5,7H2
InChIKeyIRPPOJNDDYZGDV-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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2-(4-chloropyrazol-1-yl)anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[2-(4-chloropyrazol-1-yl)anilino]propan-2-ol (CID 168640162) is 1-chloro-3-[2-(4-chloropyrazol-1-yl)anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[2-(4-chloropyrazol-1-yl)anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[2-(4-chloropyrazol-1-yl)anilino]propan-2-ol is OC(CCl)CNc1ccccc1-n1cc(Cl)cn1.
What is the InChIKey of 1-chloro-3-[2-(4-chloropyrazol-1-yl)anilino]propan-2-ol?
The InChIKey is IRPPOJNDDYZGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c13-5-10(18)7-15-11-3-1-2-4-12(11)17-8-9(14)6-16-17/h1-4,6,8,10,15,18H,5,7H2.
What are the key properties of 1-chloro-3-[2-(4-chloropyrazol-1-yl)anilino]propan-2-ol?
1-chloro-3-[2-(4-chloropyrazol-1-yl)anilino]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-[2-(4-chloropyrazol-1-yl)anilino]propan-2-ol is sourced from PubChem (CID 168640162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).