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

C21H21ClN4O3 — CID 2746221

IUPAC[[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] benzoate
SMILESCc1nn(CCC(N)=NOC(=O)c2ccccc2)c(C)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O3/c1-14-20(28-18-10-8-17(22)9-11-18)15(2)26(24-14)13-12-19(23)25-29-21(27)16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H2,23,25)
InChIKeyGTIMPCCTWJRQDI-UHFFFAOYSA-N
MW412.88 g/mol
LogP4.46
Rot. Bonds7

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

[[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] benzoate (PubChem CID 2746221) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is [[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] benzoate.

Molecular Properties

Compound Name[[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] benzoate
PubChem CID2746221
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name[[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] benzoate
SMILESCc1nn(CCC(N)=NOC(=O)c2ccccc2)c(C)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O3/c1-14-20(28-18-10-8-17(22)9-11-18)15(2)26(24-14)13-12-19(23)25-29-21(27)16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H2,23,25)
InChIKeyGTIMPCCTWJRQDI-UHFFFAOYSA-N
XLogP4.46
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.46
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'}

Analyze [[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] benzoate?
The IUPAC name of [[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] benzoate (CID 2746221) is [[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] benzoate.
What is the SMILES notation for [[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] benzoate?
The canonical SMILES for [[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] benzoate is Cc1nn(CCC(N)=NOC(=O)c2ccccc2)c(C)c1Oc1ccc(Cl)cc1.
What is the InChIKey of [[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] benzoate?
The InChIKey is GTIMPCCTWJRQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-14-20(28-18-10-8-17(22)9-11-18)15(2)26(24-14)13-12-19(23)25-29-21(27)16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H2,23,25).
What are the key properties of [[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] benzoate?
[[1-amino-3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propylidene]amino] benzoate has a molecular weight of 412.88 g/mol, XLogP of 4.46, 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] benzoate is sourced from PubChem (CID 2746221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).