(4-chlorophenyl) 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate

C13H12Cl2N2O2 — CID 6499809

IUPAC(4-chlorophenyl) 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)Oc2ccc(Cl)cc2)c(C)c1Cl
InChIInChI=1S/C13H12Cl2N2O2/c1-8-13(15)9(2)17(16-8)7-12(18)19-11-5-3-10(14)4-6-11/h3-6H,7H2,1-2H3
InChIKeyMTNDRUQCAZGJFN-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.41
Rot. Bonds3

About (4-chlorophenyl) 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate

(4-chlorophenyl) 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate (PubChem CID 6499809) has the molecular formula C13H12Cl2N2O2 and a molecular weight of 299.16 g/mol. Its IUPAC name is (4-chlorophenyl) 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate
PubChem CID6499809
Molecular FormulaC13H12Cl2N2O2
Molecular Weight299.16 g/mol
Exact Mass298.03
IUPAC Name(4-chlorophenyl) 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)Oc2ccc(Cl)cc2)c(C)c1Cl
InChIInChI=1S/C13H12Cl2N2O2/c1-8-13(15)9(2)17(16-8)7-12(18)19-11-5-3-10(14)4-6-11/h3-6H,7H2,1-2H3
InChIKeyMTNDRUQCAZGJFN-UHFFFAOYSA-N
XLogP3.41
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate?
The IUPAC name of (4-chlorophenyl) 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate (CID 6499809) is (4-chlorophenyl) 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate.
What is the SMILES notation for (4-chlorophenyl) 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate?
The canonical SMILES for (4-chlorophenyl) 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate is Cc1nn(CC(=O)Oc2ccc(Cl)cc2)c(C)c1Cl.
What is the InChIKey of (4-chlorophenyl) 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate?
The InChIKey is MTNDRUQCAZGJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2/c1-8-13(15)9(2)17(16-8)7-12(18)19-11-5-3-10(14)4-6-11/h3-6H,7H2,1-2H3.
What are the key properties of (4-chlorophenyl) 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate?
(4-chlorophenyl) 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate has a molecular weight of 299.16 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetate is sourced from PubChem (CID 6499809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).