1-[(3-bromophenyl)methyl]-N-[(3-chlorophenyl)methylideneamino]pyrazole-3-carboxamide

C18H14BrClN4O — CID 1268541

IUPAC1-[(3-bromophenyl)methyl]-N-[(3-chlorophenyl)methylideneamino]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1cccc(Cl)c1)c1ccn(Cc2cccc(Br)c2)n1
InChIInChI=1S/C18H14BrClN4O/c19-15-5-1-4-14(9-15)12-24-8-7-17(23-24)18(25)22-21-11-13-3-2-6-16(20)10-13/h1-11H,12H2,(H,22,25)
InChIKeyWJUMNWYFVZLNEN-UHFFFAOYSA-N
MW417.69 g/mol
LogP4.11
Rot. Bonds5

About 1-[(3-bromophenyl)methyl]-N-[(3-chlorophenyl)methylideneamino]pyrazole-3-carboxamide

1-[(3-bromophenyl)methyl]-N-[(3-chlorophenyl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 1268541) has the molecular formula C18H14BrClN4O and a molecular weight of 417.69 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-N-[(3-chlorophenyl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-N-[(3-chlorophenyl)methylideneamino]pyrazole-3-carboxamide
PubChem CID1268541
Molecular FormulaC18H14BrClN4O
Molecular Weight417.69 g/mol
Exact Mass416.00
IUPAC Name1-[(3-bromophenyl)methyl]-N-[(3-chlorophenyl)methylideneamino]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1cccc(Cl)c1)c1ccn(Cc2cccc(Br)c2)n1
InChIInChI=1S/C18H14BrClN4O/c19-15-5-1-4-14(9-15)12-24-8-7-17(23-24)18(25)22-21-11-13-3-2-6-16(20)10-13/h1-11H,12H2,(H,22,25)
InChIKeyWJUMNWYFVZLNEN-UHFFFAOYSA-N
XLogP4.11
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.69
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[(3-bromophenyl)methyl]-N-[(3-bromophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1268467
1-[(3-bromophenyl)methyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858105
1-[(3-bromophenyl)methyl]-N-[(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1268441
1-[(3-bromophenyl)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]pyrazole-3-carboxamide
CID 5498636
1-[(3-bromophenyl)methyl]-N-(naphthalen-1-ylmethylideneamino)pyrazole-3-carboxamide
CID 1268464
1-[(3-bromophenyl)methyl]-N-[(Z)-1H-indol-3-ylmethylideneamino]pyrazole-3-carboxamide
CID 136858104
N-[(3-chlorophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 725244
N-[(3-chlorophenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
CID 725007
1-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273633
2-N,6-N-bis[(E)-(3-chlorophenyl)methylideneamino]pyridine-2,6-dicarboxamide
CID 171981138
1-[(4-bromophenyl)methyl]-N-(thiophen-2-ylmethylideneamino)pyrazole-3-carboxamide
CID 1272052
1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273570

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-N-[(3-chlorophenyl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-[(3-bromophenyl)methyl]-N-[(3-chlorophenyl)methylideneamino]pyrazole-3-carboxamide (CID 1268541) is 1-[(3-bromophenyl)methyl]-N-[(3-chlorophenyl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-N-[(3-chlorophenyl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-N-[(3-chlorophenyl)methylideneamino]pyrazole-3-carboxamide is O=C(NN=Cc1cccc(Cl)c1)c1ccn(Cc2cccc(Br)c2)n1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-N-[(3-chlorophenyl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is WJUMNWYFVZLNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN4O/c19-15-5-1-4-14(9-15)12-24-8-7-17(23-24)18(25)22-21-11-13-3-2-6-16(20)10-13/h1-11H,12H2,(H,22,25).
What are the key properties of 1-[(3-bromophenyl)methyl]-N-[(3-chlorophenyl)methylideneamino]pyrazole-3-carboxamide?
1-[(3-bromophenyl)methyl]-N-[(3-chlorophenyl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 417.69 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-N-[(3-chlorophenyl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 1268541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).