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

C21H20Cl2N4O3 — CID 2746222

IUPAC[[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] 4-chlorobenzoate
SMILESCc1nn(CCC(N)=NOC(=O)c2ccc(Cl)cc2)c(C)c1Oc1ccc(Cl)cc1
InChIInChI=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)
InChIKeyZFIBEIBASJXPGN-UHFFFAOYSA-N
MW447.32 g/mol
LogP5.12
Rot. Bonds7

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 CID2746222
Molecular FormulaC21H20Cl2N4O3
Molecular Weight447.32 g/mol
Exact Mass446.09
IUPAC Name[[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] 4-chlorobenzoate
SMILESCc1nn(CCC(N)=NOC(=O)c2ccc(Cl)cc2)c(C)c1Oc1ccc(Cl)cc1
InChIInChI=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)
InChIKeyZFIBEIBASJXPGN-UHFFFAOYSA-N
XLogP5.12
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.32
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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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).