[(E)-1-(2,4-dichlorophenyl)ethylideneamino] 4-bromo-1-methylpyrazole-3-carboxylate

C13H10BrCl2N3O2 — CID 6970118

IUPAC[(E)-1-(2,4-dichlorophenyl)ethylideneamino] 4-bromo-1-methylpyrazole-3-carboxylate
SMILESC/C(=N\OC(=O)c1nn(C)cc1Br)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H10BrCl2N3O2/c1-7(9-4-3-8(15)5-11(9)16)18-21-13(20)12-10(14)6-19(2)17-12/h3-6H,1-2H3/b18-7+
InChIKeyPZAVGVWRFNSIBE-CNHKJKLMSA-N
MW391.05 g/mol
LogP4.07
Rot. Bonds3

About [(E)-1-(2,4-dichlorophenyl)ethylideneamino] 4-bromo-1-methylpyrazole-3-carboxylate

[(E)-1-(2,4-dichlorophenyl)ethylideneamino] 4-bromo-1-methylpyrazole-3-carboxylate (PubChem CID 6970118) has the molecular formula C13H10BrCl2N3O2 and a molecular weight of 391.05 g/mol. Its IUPAC name is [(E)-1-(2,4-dichlorophenyl)ethylideneamino] 4-bromo-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[(E)-1-(2,4-dichlorophenyl)ethylideneamino] 4-bromo-1-methylpyrazole-3-carboxylate
PubChem CID6970118
Molecular FormulaC13H10BrCl2N3O2
Molecular Weight391.05 g/mol
Exact Mass388.93
IUPAC Name[(E)-1-(2,4-dichlorophenyl)ethylideneamino] 4-bromo-1-methylpyrazole-3-carboxylate
SMILESC/C(=N\OC(=O)c1nn(C)cc1Br)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H10BrCl2N3O2/c1-7(9-4-3-8(15)5-11(9)16)18-21-13(20)12-10(14)6-19(2)17-12/h3-6H,1-2H3/b18-7+
InChIKeyPZAVGVWRFNSIBE-CNHKJKLMSA-N
XLogP4.07
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.05
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [(E)-1-(2,4-dichlorophenyl)ethylideneamino] 4-bromo-1-methylpyrazole-3-carboxylate?
The IUPAC name of [(E)-1-(2,4-dichlorophenyl)ethylideneamino] 4-bromo-1-methylpyrazole-3-carboxylate (CID 6970118) is [(E)-1-(2,4-dichlorophenyl)ethylideneamino] 4-bromo-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for [(E)-1-(2,4-dichlorophenyl)ethylideneamino] 4-bromo-1-methylpyrazole-3-carboxylate?
The canonical SMILES for [(E)-1-(2,4-dichlorophenyl)ethylideneamino] 4-bromo-1-methylpyrazole-3-carboxylate is C/C(=N\OC(=O)c1nn(C)cc1Br)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(E)-1-(2,4-dichlorophenyl)ethylideneamino] 4-bromo-1-methylpyrazole-3-carboxylate?
The InChIKey is PZAVGVWRFNSIBE-CNHKJKLMSA-N. The full InChI is InChI=1S/C13H10BrCl2N3O2/c1-7(9-4-3-8(15)5-11(9)16)18-21-13(20)12-10(14)6-19(2)17-12/h3-6H,1-2H3/b18-7+.
What are the key properties of [(E)-1-(2,4-dichlorophenyl)ethylideneamino] 4-bromo-1-methylpyrazole-3-carboxylate?
[(E)-1-(2,4-dichlorophenyl)ethylideneamino] 4-bromo-1-methylpyrazole-3-carboxylate has a molecular weight of 391.05 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(2,4-dichlorophenyl)ethylideneamino] 4-bromo-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 6970118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).