4-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide

C13H10BrClN4O3 — CID 6874797

IUPAC4-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)n1
InChIInChI=1S/C13H10BrClN4O3/c1-19-5-8(14)12(18-19)13(20)17-16-4-7-2-10-11(3-9(7)15)22-6-21-10/h2-5H,6H2,1H3,(H,17,20)/b16-4+
InChIKeySRJVWXOICWFAMO-AYSLTRBKSA-N
MW385.61 g/mol
LogP2.33
Rot. Bonds3

About 4-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide

4-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide (PubChem CID 6874797) has the molecular formula C13H10BrClN4O3 and a molecular weight of 385.61 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
PubChem CID6874797
Molecular FormulaC13H10BrClN4O3
Molecular Weight385.61 g/mol
Exact Mass383.96
IUPAC Name4-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)n1
InChIInChI=1S/C13H10BrClN4O3/c1-19-5-8(14)12(18-19)13(20)17-16-4-7-2-10-11(3-9(7)15)22-6-21-10/h2-5H,6H2,1H3,(H,17,20)/b16-4+
InChIKeySRJVWXOICWFAMO-AYSLTRBKSA-N
XLogP2.33
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.61
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 4-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide (CID 6874797) is 4-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide is Cn1cc(Br)c(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)n1.
What is the InChIKey of 4-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide?
The InChIKey is SRJVWXOICWFAMO-AYSLTRBKSA-N. The full InChI is InChI=1S/C13H10BrClN4O3/c1-19-5-8(14)12(18-19)13(20)17-16-4-7-2-10-11(3-9(7)15)22-6-21-10/h2-5H,6H2,1H3,(H,17,20)/b16-4+.
What are the key properties of 4-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide?
4-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide has a molecular weight of 385.61 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 6874797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).