1-azido-2-(2,4-dichlorophenyl)-3-pyrazol-1-ylpropan-2-ol

C12H11Cl2N5O — CID 135208994

IUPAC1-azido-2-(2,4-dichlorophenyl)-3-pyrazol-1-ylpropan-2-ol
SMILES[N-]=[N+]=NCC(O)(Cn1cccn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2N5O/c13-9-2-3-10(11(14)6-9)12(20,7-16-18-15)8-19-5-1-4-17-19/h1-6,20H,7-8H2
InChIKeyYAKDZSLJRDEFNV-UHFFFAOYSA-N
MW312.16 g/mol
LogP3.39
Rot. Bonds5

About 1-azido-2-(2,4-dichlorophenyl)-3-pyrazol-1-ylpropan-2-ol

1-azido-2-(2,4-dichlorophenyl)-3-pyrazol-1-ylpropan-2-ol (PubChem CID 135208994) has the molecular formula C12H11Cl2N5O and a molecular weight of 312.16 g/mol. Its IUPAC name is 1-azido-2-(2,4-dichlorophenyl)-3-pyrazol-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-azido-2-(2,4-dichlorophenyl)-3-pyrazol-1-ylpropan-2-ol
PubChem CID135208994
Molecular FormulaC12H11Cl2N5O
Molecular Weight312.16 g/mol
Exact Mass311.03
IUPAC Name1-azido-2-(2,4-dichlorophenyl)-3-pyrazol-1-ylpropan-2-ol
SMILES[N-]=[N+]=NCC(O)(Cn1cccn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H11Cl2N5O/c13-9-2-3-10(11(14)6-9)12(20,7-16-18-15)8-19-5-1-4-17-19/h1-6,20H,7-8H2
InChIKeyYAKDZSLJRDEFNV-UHFFFAOYSA-N
XLogP3.39
TPSA86.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azido-2-(2,4-dichlorophenyl)-3-pyrazol-1-ylpropan-2-ol?
The IUPAC name of 1-azido-2-(2,4-dichlorophenyl)-3-pyrazol-1-ylpropan-2-ol (CID 135208994) is 1-azido-2-(2,4-dichlorophenyl)-3-pyrazol-1-ylpropan-2-ol.
What is the SMILES notation for 1-azido-2-(2,4-dichlorophenyl)-3-pyrazol-1-ylpropan-2-ol?
The canonical SMILES for 1-azido-2-(2,4-dichlorophenyl)-3-pyrazol-1-ylpropan-2-ol is [N-]=[N+]=NCC(O)(Cn1cccn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-azido-2-(2,4-dichlorophenyl)-3-pyrazol-1-ylpropan-2-ol?
The InChIKey is YAKDZSLJRDEFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N5O/c13-9-2-3-10(11(14)6-9)12(20,7-16-18-15)8-19-5-1-4-17-19/h1-6,20H,7-8H2.
What are the key properties of 1-azido-2-(2,4-dichlorophenyl)-3-pyrazol-1-ylpropan-2-ol?
1-azido-2-(2,4-dichlorophenyl)-3-pyrazol-1-ylpropan-2-ol has a molecular weight of 312.16 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-2-(2,4-dichlorophenyl)-3-pyrazol-1-ylpropan-2-ol is sourced from PubChem (CID 135208994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).