1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide

C18H14BrN5O4 — CID 3603944

IUPAC1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1cc([N+](=O)[O-])ccc1O)c1ccn(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C18H14BrN5O4/c19-14-3-1-12(2-4-14)11-23-8-7-16(22-23)18(26)21-20-10-13-9-15(24(27)28)5-6-17(13)25/h1-10,25H,11H2,(H,21,26)
InChIKeyKRELBEFWTHCSPO-UHFFFAOYSA-N
MW444.25 g/mol
LogP3.07
Rot. Bonds6

About 1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide

1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 3603944) has the molecular formula C18H14BrN5O4 and a molecular weight of 444.25 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
PubChem CID3603944
Molecular FormulaC18H14BrN5O4
Molecular Weight444.25 g/mol
Exact Mass443.02
IUPAC Name1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
SMILESO=C(NN=Cc1cc([N+](=O)[O-])ccc1O)c1ccn(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C18H14BrN5O4/c19-14-3-1-12(2-4-14)11-23-8-7-16(22-23)18(26)21-20-10-13-9-15(24(27)28)5-6-17(13)25/h1-10,25H,11H2,(H,21,26)
InChIKeyKRELBEFWTHCSPO-UHFFFAOYSA-N
XLogP3.07
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.25
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858196
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 136858252
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858163
N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 136858172
N-[(Z)-(4-ethoxy-3-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
CID 5499685
1-[(4-nitrophenyl)methyl]-N-[(2-phenylmethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 3438696
1-[(4-nitrophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275393
1-[(4-bromophenyl)methyl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499644
1-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273633
2-N,5-N-bis[(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2,5-dicarboxamide
CID 4111159
4-[(4-bromophenyl)methoxy]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 171131713
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 135627954

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide (CID 3603944) is 1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide is O=C(NN=Cc1cc([N+](=O)[O-])ccc1O)c1ccn(Cc2ccc(Br)cc2)n1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is KRELBEFWTHCSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O4/c19-14-3-1-12(2-4-14)11-23-8-7-16(22-23)18(26)21-20-10-13-9-15(24(27)28)5-6-17(13)25/h1-10,25H,11H2,(H,21,26).
What are the key properties of 1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide?
1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 444.25 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 3603944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).