[[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] 4-chlorobenzoate

C21H20Cl2N4O3 — CID 2746222

About [[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] 4-chlorobenzoate

[[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] 4-chlorobenzoate (PubChem CID 2746222) has the molecular formula C21H20Cl2N4O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is [[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] 4-chlorobenzoate
• PubChem CID: 2746222
• Molecular Formula: C21H20Cl2N4O3
• Molecular Weight: 447.32 g/mol
• Exact Mass: 446.09
• IUPAC Name: [[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] 4-chlorobenzoate
• SMILES: Cc1nn(CCC(N)=NOC(=O)c2ccc(Cl)cc2)c(C)c1Oc1ccc(Cl)cc1
• InChI: InChI=1S/C21H20Cl2N4O3/c1-13-20(29-18-9-7-17(23)8-10-18)14(2)27(25-13)12-11-19(24)26-30-21(28)15-3-5-16(22)6-4-15/h3-10H,11-12H2,1-2H3,(H2,24,26)
• InChIKey: ZFIBEIBASJXPGN-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 91.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.32
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] 4-chlorobenzoate?

The IUPAC name of [[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] 4-chlorobenzoate (CID 2746222) is [[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] 4-chlorobenzoate.

What is the SMILES notation for [[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] 4-chlorobenzoate?

The canonical SMILES for [[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] 4-chlorobenzoate is Cc1nn(CCC(N)=NOC(=O)c2ccc(Cl)cc2)c(C)c1Oc1ccc(Cl)cc1.

What is the InChIKey of [[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] 4-chlorobenzoate?

The InChIKey is ZFIBEIBASJXPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3/c1-13-20(29-18-9-7-17(23)8-10-18)14(2)27(25-13)12-11-19(24)26-30-21(28)15-3-5-16(22)6-4-15/h3-10H,11-12H2,1-2H3,(H2,24,26).

What are the key properties of [[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] 4-chlorobenzoate?

[[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] 4-chlorobenzoate has a molecular weight of 447.32 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] 4-chlorobenzoate is sourced from PubChem (CID 2746222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).