4-bromo-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C11H8BrClN4O — CID 6869074

IUPAC4-bromo-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1)c1[nH]ncc1Br
InChIInChI=1S/C11H8BrClN4O/c12-9-6-15-16-10(9)11(18)17-14-5-7-1-3-8(13)4-2-7/h1-6H,(H,15,16)(H,17,18)/b14-5+
InChIKeyAIYGIXXBWZVTHL-LHHJGKSTSA-N
MW327.57 g/mol
LogP2.59
Rot. Bonds3

About 4-bromo-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide

4-bromo-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 6869074) has the molecular formula C11H8BrClN4O and a molecular weight of 327.57 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID6869074
Molecular FormulaC11H8BrClN4O
Molecular Weight327.57 g/mol
Exact Mass325.96
IUPAC Name4-bromo-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1)c1[nH]ncc1Br
InChIInChI=1S/C11H8BrClN4O/c12-9-6-15-16-10(9)11(18)17-14-5-7-1-3-8(13)4-2-7/h1-6H,(H,15,16)(H,17,18)/b14-5+
InChIKeyAIYGIXXBWZVTHL-LHHJGKSTSA-N
XLogP2.59
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.57
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
CID 835569
4-bromo-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135442983
4-bromo-N-[(Z)-(3-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5411707
5-bromo-N-[(4-chlorophenyl)methylideneamino]pyridine-3-carboxamide
CID 789585
4-iodo-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1115514
4-bromo-N-[(2-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3092710
4-bromo-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135514316
4-bromo-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 600326
4-chloro-N-[(4-chlorophenyl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 75967913
4-bromo-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5445386
N-[(E)-(4-chlorophenyl)methylideneamino]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 6888323
N-[(4-chlorophenyl)methylideneamino]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 761031

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 6869074) is 4-bromo-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is O=C(N/N=C/c1ccc(Cl)cc1)c1[nH]ncc1Br.
What is the InChIKey of 4-bromo-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is AIYGIXXBWZVTHL-LHHJGKSTSA-N. The full InChI is InChI=1S/C11H8BrClN4O/c12-9-6-15-16-10(9)11(18)17-14-5-7-1-3-8(13)4-2-7/h1-6H,(H,15,16)(H,17,18)/b14-5+.
What are the key properties of 4-bromo-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
4-bromo-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 327.57 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(4-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6869074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).