4-[(2-chlorophenyl)diazenyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one

C12H13ClN4O — CID 135976613

IUPAC4-[(2-chlorophenyl)diazenyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one
SMILESCC(C)c1[nH][nH]c(=O)c1/N=N/c1ccccc1Cl
InChIInChI=1S/C12H13ClN4O/c1-7(2)10-11(12(18)17-15-10)16-14-9-6-4-3-5-8(9)13/h3-7H,1-2H3,(H2,15,17,18)/b16-14+
InChIKeyXCLAFKLXWBZUNY-JQIJEIRASA-N
MW264.72 g/mol
LogP3.90
Rot. Bonds3

About 4-[(2-chlorophenyl)diazenyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one

4-[(2-chlorophenyl)diazenyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one (PubChem CID 135976613) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)diazenyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(2-chlorophenyl)diazenyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one
PubChem CID135976613
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name4-[(2-chlorophenyl)diazenyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one
SMILESCC(C)c1[nH][nH]c(=O)c1/N=N/c1ccccc1Cl
InChIInChI=1S/C12H13ClN4O/c1-7(2)10-11(12(18)17-15-10)16-14-9-6-4-3-5-8(9)13/h3-7H,1-2H3,(H2,15,17,18)/b16-14+
InChIKeyXCLAFKLXWBZUNY-JQIJEIRASA-N
XLogP3.90
TPSA73.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)diazenyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(2-chlorophenyl)diazenyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one (CID 135976613) is 4-[(2-chlorophenyl)diazenyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(2-chlorophenyl)diazenyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(2-chlorophenyl)diazenyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one is CC(C)c1[nH][nH]c(=O)c1/N=N/c1ccccc1Cl.
What is the InChIKey of 4-[(2-chlorophenyl)diazenyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one?
The InChIKey is XCLAFKLXWBZUNY-JQIJEIRASA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-7(2)10-11(12(18)17-15-10)16-14-9-6-4-3-5-8(9)13/h3-7H,1-2H3,(H2,15,17,18)/b16-14+.
What are the key properties of 4-[(2-chlorophenyl)diazenyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one?
4-[(2-chlorophenyl)diazenyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one has a molecular weight of 264.72 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)diazenyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 135976613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).