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

C13H10BrClN4O3 — CID 1028419

IUPAC4-bromo-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)NN=Cc2cc3c(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)
InChIKeySRJVWXOICWFAMO-UHFFFAOYSA-N
MW385.61 g/mol
LogP2.33
Rot. Bonds3

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

4-bromo-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide (PubChem CID 1028419) has the molecular formula C13H10BrClN4O3 and a molecular weight of 385.61 g/mol. Its IUPAC name is 4-bromo-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
PubChem CID1028419
Molecular FormulaC13H10BrClN4O3
Molecular Weight385.61 g/mol
Exact Mass383.96
IUPAC Name4-bromo-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)NN=Cc2cc3c(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)
InChIKeySRJVWXOICWFAMO-UHFFFAOYSA-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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Related Compounds

4-bromo-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 1275458
3,4-dichloro-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 1001986
4-bromo-1-methyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5397821
4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,3-dimethylpyrazole-5-carboxamide
CID 5431103
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-chlorobenzamide
CID 6034378
4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 119056017
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-propan-2-ylthiophene-3-carboxamide
CID 4290907
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-5-ethylpyridine-2-carboxamide
CID 833743
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 126055349
4-amino-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5497402
2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 6058613
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide
CID 5332602

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide (CID 1028419) is 4-bromo-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide is Cn1cc(Br)c(C(=O)NN=Cc2cc3c(cc2Cl)OCO3)n1.
What is the InChIKey of 4-bromo-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide?
The InChIKey is SRJVWXOICWFAMO-UHFFFAOYSA-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).
What are the key properties of 4-bromo-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide?
4-bromo-N-[(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-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 1028419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).