1-[(3-bromophenyl)methyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide

C18H15BrN4O2 — CID 136858105

IUPAC1-[(3-bromophenyl)methyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESO=C(N/N=C\c1ccc(O)cc1)c1ccn(Cc2cccc(Br)c2)n1
InChIInChI=1S/C18H15BrN4O2/c19-15-3-1-2-14(10-15)12-23-9-8-17(22-23)18(25)21-20-11-13-4-6-16(24)7-5-13/h1-11,24H,12H2,(H,21,25)/b20-11-
InChIKeyYASISVHSWPXTJS-JAIQZWGSSA-N
MW399.25 g/mol
LogP3.16
Rot. Bonds5

About 1-[(3-bromophenyl)methyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide

1-[(3-bromophenyl)methyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 136858105) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
PubChem CID136858105
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC Name1-[(3-bromophenyl)methyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
SMILESO=C(N/N=C\c1ccc(O)cc1)c1ccn(Cc2cccc(Br)c2)n1
InChIInChI=1S/C18H15BrN4O2/c19-15-3-1-2-14(10-15)12-23-9-8-17(22-23)18(25)21-20-11-13-4-6-16(24)7-5-13/h1-11,24H,12H2,(H,21,25)/b20-11-
InChIKeyYASISVHSWPXTJS-JAIQZWGSSA-N
XLogP3.16
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[(3-chlorophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1268541
1-[(3-bromophenyl)methyl]-N-[(Z)-thiophen-2-ylmethylideneamino]pyrazole-3-carboxamide
CID 5498636
1-[(3-bromophenyl)methyl]-N-[(3-phenoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1268441
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
1-[(4-bromophenyl)methyl]-N-[(4-fluorophenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273633
1-[(4-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1273570
1-[(4-bromophenyl)methyl]-N-(thiophen-2-ylmethylideneamino)pyrazole-3-carboxamide
CID 1272052
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
4-bromo-1-[(4-bromophenyl)methyl]-N-[(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275460

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-[(3-bromophenyl)methyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide (CID 136858105) is 1-[(3-bromophenyl)methyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide is O=C(N/N=C\c1ccc(O)cc1)c1ccn(Cc2cccc(Br)c2)n1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is YASISVHSWPXTJS-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c19-15-3-1-2-14(10-15)12-23-9-8-17(22-23)18(25)21-20-11-13-4-6-16(24)7-5-13/h1-11,24H,12H2,(H,21,25)/b20-11-.
What are the key properties of 1-[(3-bromophenyl)methyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide?
1-[(3-bromophenyl)methyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 399.25 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 136858105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).